[4-[2-[(E)-[(E)-[2,5-difluoro-4-[(E)-[(E)-[5-(2-methylprop-2-enoyloxy)-2-[4-(4-pentoxycarbonylphenyl)phenoxy]carbonylphenyl]methylidenehydrazinylidene]methyl]phenyl]methylidenehydrazinylidene]methyl]-4-methylphenoxy]carbonyl-2-methoxyphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate

C70H60F2N4O14 — CID 134240824

IUPAC[4-[2-[(E)-[(E)-[2,5-difluoro-4-[(E)-[(E)-[5-(2-methylprop-2-enoyloxy)-2-[4-(4-pentoxycarbonylphenyl)phenoxy]carbonylphenyl]methylidenehydrazinylidene]methyl]phenyl]methylidenehydrazinylidene]methyl]-4-methylphenoxy]carbonyl-2-methoxyphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate
SMILESC=C(C)C(=O)Oc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)OCCCCC)cc3)cc2)c(/C=N/N=C/c2cc(F)c(/C=N/N=C/c3cc(C)ccc3OC(=O)c3ccc(OC(=O)c4ccc5cc(OCCCOC6CO6)ccc5c4)c(OC)c3)cc2F)c1
InChIInChI=1S/C70H60F2N4O14/c1-6-7-8-28-85-67(78)47-13-11-45(12-14-47)46-17-21-56(22-18-46)87-70(81)59-25-24-58(88-66(77)43(2)3)34-52(59)38-73-74-39-53-35-61(72)54(36-60(53)71)40-75-76-41-55-31-44(4)10-26-62(55)89-69(80)51-20-27-63(64(37-51)82-5)90-68(79)50-16-15-49-33-57(23-19-48(49)32-50)83-29-9-30-84-65-42-86-65/h10-27,31-41,65H,2,6-9,28-30,42H2,1,3-5H3/b73-38+,74-39+,75-40+,76-41+
InChIKeyZBULIAQWEQMEDG-NSAAXJGHSA-N
MW1219.26 g/mol
LogP13.64
Rot. Bonds27

About [4-[2-[(E)-[(E)-[2,5-difluoro-4-[(E)-[(E)-[5-(2-methylprop-2-enoyloxy)-2-[4-(4-pentoxycarbonylphenyl)phenoxy]carbonylphenyl]methylidenehydrazinylidene]methyl]phenyl]methylidenehydrazinylidene]methyl]-4-methylphenoxy]carbonyl-2-methoxyphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate

[4-[2-[(E)-[(E)-[2,5-difluoro-4-[(E)-[(E)-[5-(2-methylprop-2-enoyloxy)-2-[4-(4-pentoxycarbonylphenyl)phenoxy]carbonylphenyl]methylidenehydrazinylidene]methyl]phenyl]methylidenehydrazinylidene]methyl]-4-methylphenoxy]carbonyl-2-methoxyphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate (PubChem CID 134240824) has the molecular formula C70H60F2N4O14 and a molecular weight of 1219.26 g/mol. Its IUPAC name is [4-[2-[(E)-[(E)-[2,5-difluoro-4-[(E)-[(E)-[5-(2-methylprop-2-enoyloxy)-2-[4-(4-pentoxycarbonylphenyl)phenoxy]carbonylphenyl]methylidenehydrazinylidene]methyl]phenyl]methylidenehydrazinylidene]methyl]-4-methylphenoxy]carbonyl-2-methoxyphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate.

Molecular Properties

Compound Name[4-[2-[(E)-[(E)-[2,5-difluoro-4-[(E)-[(E)-[5-(2-methylprop-2-enoyloxy)-2-[4-(4-pentoxycarbonylphenyl)phenoxy]carbonylphenyl]methylidenehydrazinylidene]methyl]phenyl]methylidenehydrazinylidene]methyl]-4-methylphenoxy]carbonyl-2-methoxyphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate
PubChem CID134240824
Molecular FormulaC70H60F2N4O14
Molecular Weight1219.26 g/mol
Exact Mass1218.41
IUPAC Name[4-[2-[(E)-[(E)-[2,5-difluoro-4-[(E)-[(E)-[5-(2-methylprop-2-enoyloxy)-2-[4-(4-pentoxycarbonylphenyl)phenoxy]carbonylphenyl]methylidenehydrazinylidene]methyl]phenyl]methylidenehydrazinylidene]methyl]-4-methylphenoxy]carbonyl-2-methoxyphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate
SMILESC=C(C)C(=O)Oc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)OCCCCC)cc3)cc2)c(/C=N/N=C/c2cc(F)c(/C=N/N=C/c3cc(C)ccc3OC(=O)c3ccc(OC(=O)c4ccc5cc(OCCCOC6CO6)ccc5c4)c(OC)c3)cc2F)c1
InChIInChI=1S/C70H60F2N4O14/c1-6-7-8-28-85-67(78)47-13-11-45(12-14-47)46-17-21-56(22-18-46)87-70(81)59-25-24-58(88-66(77)43(2)3)34-52(59)38-73-74-39-53-35-61(72)54(36-60(53)71)40-75-76-41-55-31-44(4)10-26-62(55)89-69(80)51-20-27-63(64(37-51)82-5)90-68(79)50-16-15-49-33-57(23-19-48(49)32-50)83-29-9-30-84-65-42-86-65/h10-27,31-41,65H,2,6-9,28-30,42H2,1,3-5H3/b73-38+,74-39+,75-40+,76-41+
InChIKeyZBULIAQWEQMEDG-NSAAXJGHSA-N
XLogP13.64
TPSA221.16 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds27
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001219.26
LogP ≤ 513.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[2-[(E)-[(E)-[2,5-difluoro-4-[(E)-[(E)-[5-(2-methylprop-2-enoyloxy)-2-[4-(4-pentoxycarbonylphenyl)phenoxy]carbonylphenyl]methylidenehydrazinylidene]methyl]phenyl]methylidenehydrazinylidene]methyl]-4-methylphenoxy]carbonyl-2-methoxyphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate with MolForge

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Related Compounds

[4-[2-[4-(4-ethenoxybenzoyl)oxy-3-methanimidoylphenyl]ethyl]-2-methoxyphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate
CID 134189527
[4-[2,3-difluoro-5-[5-[(E)-[(E)-(4-fluorophenyl)methylidenehydrazinylidene]methyl]furan-2-yl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonyl-2-methoxyphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate
CID 134240733
pentyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate
CID 58027852
[4-[4-(4-methoxybenzoyl)oxyphenyl]phenyl] 2-(3-aminopropoxy)-4-pentoxybenzoate
CID 121446174
[4-(4-decylphenoxy)carbonylphenyl] 3-methoxy-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
CID 90268547
pentyl 4-[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]benzoate
CID 134309697
1-O-[2-methoxy-4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] 3-O-[2-methoxy-4-[4-(4-undec-10-enoxyphenyl)phenoxy]carbonylphenyl] benzene-1,3-dicarboxylate
CID 101381888
[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2-propylphenyl] 6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylate
CID 59629928
[3-fluoro-4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 161330090
(4-methylphenyl) 3-fluoro-4-pentoxybenzoate
CID 71386436
[4-[3,4-di(prop-2-enoyloxy)benzoyl]oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate;[4-[4-[3-[3,4-di(prop-2-enoyloxy)phenyl]propanoyloxy]-3-fluorophenyl]phenyl] 2-methylprop-2-enoate;[4-[4-[3-[3,4-di(prop-2-enoyloxy)phenyl]propanoyloxy]-3-methoxyphenyl]phenyl] 2-methylprop-2-enoate;[4-[4-[3-[3,4-di(prop-2-enoyloxy)phenyl]propanoyloxy]-3-propanoyloxyphenyl]phenyl] 2-methylprop-2-enoate;[4-[3-[2-fluoro-4-(4-prop-2-enoyloxyphenyl)phenoxy]-3-oxopropyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate;[2-fluoro-4-(4-prop-2-enoyloxyphenyl)phenyl] 3-[3,4-di(prop-2-enoyloxy)phenyl]propanoate;2-(4-prop-2-enoyloxyphenyl)ethyl 4-[4-(2-methylprop-2-enoyloxy)phenyl]benzoate;[4-(4-prop-2-enoyloxyphenyl)phenyl] 4-prop-2-enoyloxybenzoate
CID 159521697
[3-fluoro-4-[4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoyl]oxyphenyl] 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 157155566

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(E)-[(E)-[2,5-difluoro-4-[(E)-[(E)-[5-(2-methylprop-2-enoyloxy)-2-[4-(4-pentoxycarbonylphenyl)phenoxy]carbonylphenyl]methylidenehydrazinylidene]methyl]phenyl]methylidenehydrazinylidene]methyl]-4-methylphenoxy]carbonyl-2-methoxyphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate?
The IUPAC name of [4-[2-[(E)-[(E)-[2,5-difluoro-4-[(E)-[(E)-[5-(2-methylprop-2-enoyloxy)-2-[4-(4-pentoxycarbonylphenyl)phenoxy]carbonylphenyl]methylidenehydrazinylidene]methyl]phenyl]methylidenehydrazinylidene]methyl]-4-methylphenoxy]carbonyl-2-methoxyphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate (CID 134240824) is [4-[2-[(E)-[(E)-[2,5-difluoro-4-[(E)-[(E)-[5-(2-methylprop-2-enoyloxy)-2-[4-(4-pentoxycarbonylphenyl)phenoxy]carbonylphenyl]methylidenehydrazinylidene]methyl]phenyl]methylidenehydrazinylidene]methyl]-4-methylphenoxy]carbonyl-2-methoxyphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate.
What is the SMILES notation for [4-[2-[(E)-[(E)-[2,5-difluoro-4-[(E)-[(E)-[5-(2-methylprop-2-enoyloxy)-2-[4-(4-pentoxycarbonylphenyl)phenoxy]carbonylphenyl]methylidenehydrazinylidene]methyl]phenyl]methylidenehydrazinylidene]methyl]-4-methylphenoxy]carbonyl-2-methoxyphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate?
The canonical SMILES for [4-[2-[(E)-[(E)-[2,5-difluoro-4-[(E)-[(E)-[5-(2-methylprop-2-enoyloxy)-2-[4-(4-pentoxycarbonylphenyl)phenoxy]carbonylphenyl]methylidenehydrazinylidene]methyl]phenyl]methylidenehydrazinylidene]methyl]-4-methylphenoxy]carbonyl-2-methoxyphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate is C=C(C)C(=O)Oc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)OCCCCC)cc3)cc2)c(/C=N/N=C/c2cc(F)c(/C=N/N=C/c3cc(C)ccc3OC(=O)c3ccc(OC(=O)c4ccc5cc(OCCCOC6CO6)ccc5c4)c(OC)c3)cc2F)c1.
What is the InChIKey of [4-[2-[(E)-[(E)-[2,5-difluoro-4-[(E)-[(E)-[5-(2-methylprop-2-enoyloxy)-2-[4-(4-pentoxycarbonylphenyl)phenoxy]carbonylphenyl]methylidenehydrazinylidene]methyl]phenyl]methylidenehydrazinylidene]methyl]-4-methylphenoxy]carbonyl-2-methoxyphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate?
The InChIKey is ZBULIAQWEQMEDG-NSAAXJGHSA-N. The full InChI is InChI=1S/C70H60F2N4O14/c1-6-7-8-28-85-67(78)47-13-11-45(12-14-47)46-17-21-56(22-18-46)87-70(81)59-25-24-58(88-66(77)43(2)3)34-52(59)38-73-74-39-53-35-61(72)54(36-60(53)71)40-75-76-41-55-31-44(4)10-26-62(55)89-69(80)51-20-27-63(64(37-51)82-5)90-68(79)50-16-15-49-33-57(23-19-48(49)32-50)83-29-9-30-84-65-42-86-65/h10-27,31-41,65H,2,6-9,28-30,42H2,1,3-5H3/b73-38+,74-39+,75-40+,76-41+.
What are the key properties of [4-[2-[(E)-[(E)-[2,5-difluoro-4-[(E)-[(E)-[5-(2-methylprop-2-enoyloxy)-2-[4-(4-pentoxycarbonylphenyl)phenoxy]carbonylphenyl]methylidenehydrazinylidene]methyl]phenyl]methylidenehydrazinylidene]methyl]-4-methylphenoxy]carbonyl-2-methoxyphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate?
[4-[2-[(E)-[(E)-[2,5-difluoro-4-[(E)-[(E)-[5-(2-methylprop-2-enoyloxy)-2-[4-(4-pentoxycarbonylphenyl)phenoxy]carbonylphenyl]methylidenehydrazinylidene]methyl]phenyl]methylidenehydrazinylidene]methyl]-4-methylphenoxy]carbonyl-2-methoxyphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate has a molecular weight of 1219.26 g/mol, XLogP of 13.64, 27 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(E)-[(E)-[2,5-difluoro-4-[(E)-[(E)-[5-(2-methylprop-2-enoyloxy)-2-[4-(4-pentoxycarbonylphenyl)phenoxy]carbonylphenyl]methylidenehydrazinylidene]methyl]phenyl]methylidenehydrazinylidene]methyl]-4-methylphenoxy]carbonyl-2-methoxyphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate is sourced from PubChem (CID 134240824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).