[4-[4-[3,4-bis(6-prop-2-enoyloxyhexoxy)phenyl]but-1-en-2-yloxy]-3-methylphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate

C55H66O12 — CID 58141855

IUPAC[4-[4-[3,4-bis(6-prop-2-enoyloxyhexoxy)phenyl]but-1-en-2-yloxy]-3-methylphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
SMILESC=CC(=O)OCCCCCCOc1ccc2cc(C(=O)Oc3ccc(OC(=C)CCc4ccc(OCCCCCCOC(=O)C=C)c(OCCCCCCOC(=O)C=C)c4)c(C)c3)ccc2c1
InChIInChI=1S/C55H66O12/c1-6-52(56)63-34-18-12-9-15-31-60-47-27-26-44-39-46(25-24-45(44)40-47)55(59)67-48-28-30-49(41(4)37-48)66-42(5)21-22-43-23-29-50(61-32-16-10-13-19-35-64-53(57)7-2)51(38-43)62-33-17-11-14-20-36-65-54(58)8-3/h6-8,23-30,37-40H,1-3,5,9-22,31-36H2,4H3
InChIKeyRZZPBDDQNUNDBG-UHFFFAOYSA-N
MW919.12 g/mol
LogP11.90
Rot. Bonds34

About [4-[4-[3,4-bis(6-prop-2-enoyloxyhexoxy)phenyl]but-1-en-2-yloxy]-3-methylphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate

[4-[4-[3,4-bis(6-prop-2-enoyloxyhexoxy)phenyl]but-1-en-2-yloxy]-3-methylphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate (PubChem CID 58141855) has the molecular formula C55H66O12 and a molecular weight of 919.12 g/mol. Its IUPAC name is [4-[4-[3,4-bis(6-prop-2-enoyloxyhexoxy)phenyl]but-1-en-2-yloxy]-3-methylphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate.

Molecular Properties

Compound Name[4-[4-[3,4-bis(6-prop-2-enoyloxyhexoxy)phenyl]but-1-en-2-yloxy]-3-methylphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
PubChem CID58141855
Molecular FormulaC55H66O12
Molecular Weight919.12 g/mol
Exact Mass918.46
IUPAC Name[4-[4-[3,4-bis(6-prop-2-enoyloxyhexoxy)phenyl]but-1-en-2-yloxy]-3-methylphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
SMILESC=CC(=O)OCCCCCCOc1ccc2cc(C(=O)Oc3ccc(OC(=C)CCc4ccc(OCCCCCCOC(=O)C=C)c(OCCCCCCOC(=O)C=C)c4)c(C)c3)ccc2c1
InChIInChI=1S/C55H66O12/c1-6-52(56)63-34-18-12-9-15-31-60-47-27-26-44-39-46(25-24-45(44)40-47)55(59)67-48-28-30-49(41(4)37-48)66-42(5)21-22-43-23-29-50(61-32-16-10-13-19-35-64-53(57)7-2)51(38-43)62-33-17-11-14-20-36-65-54(58)8-3/h6-8,23-30,37-40H,1-3,5,9-22,31-36H2,4H3
InChIKeyRZZPBDDQNUNDBG-UHFFFAOYSA-N
XLogP11.90
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds34
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.12
LogP ≤ 511.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[4-[3,4-bis(6-prop-2-enoyloxyhexoxy)phenyl]but-1-en-2-yloxy]-3-methylphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate with MolForge

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Related Compounds

[2-methyl-4-(2-methyl-4-propylphenoxy)carbonylphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 118581891
(2,4-dimethylphenyl) 6-(4-prop-2-enoyloxybutoxy)naphthalene-2-carboxylate
CID 90050408
[3-methyl-4-[6-(3-prop-2-enoyloxypropoxycarbonyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(3-prop-2-enoyloxypropoxycarbonyloxy)naphthalene-2-carboxylate
CID 59582788
[3-methyl-4-[3-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 3-(6-prop-2-enoyloxyhexoxy)benzoate
CID 122390183
[3-methyl-4-[6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(2-prop-2-enoyloxyacetyl)oxynaphthalene-2-carboxylate
CID 59582810
[3-hydroxy-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 89003490
[2-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-hydroxybenzoate
CID 142223934
[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;[4-[2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethyl 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[2-[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxybenzoyl]oxyethyl]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;2-[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]ethyl 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 160787074
[4-(4-prop-2-enoyloxybutoxy)phenyl] 3-methyl-4-[4-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxybenzoyl]oxybenzoate
CID 169077993
ethane;[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 145125314
4-[6-[3-ethyl-4-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyphenoxy]carbonylnaphthalen-2-yl]oxybutyl 6-(8-prop-2-enoyloxyoctoxy)naphthalene-2-carboxylate
CID 59181147
[4-[6-[3,4-bis[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxynaphthalene-2-carbonyl]oxy-3-(2-oxopropyl)phenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 58141873

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3,4-bis(6-prop-2-enoyloxyhexoxy)phenyl]but-1-en-2-yloxy]-3-methylphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate?
The IUPAC name of [4-[4-[3,4-bis(6-prop-2-enoyloxyhexoxy)phenyl]but-1-en-2-yloxy]-3-methylphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate (CID 58141855) is [4-[4-[3,4-bis(6-prop-2-enoyloxyhexoxy)phenyl]but-1-en-2-yloxy]-3-methylphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate.
What is the SMILES notation for [4-[4-[3,4-bis(6-prop-2-enoyloxyhexoxy)phenyl]but-1-en-2-yloxy]-3-methylphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate?
The canonical SMILES for [4-[4-[3,4-bis(6-prop-2-enoyloxyhexoxy)phenyl]but-1-en-2-yloxy]-3-methylphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate is C=CC(=O)OCCCCCCOc1ccc2cc(C(=O)Oc3ccc(OC(=C)CCc4ccc(OCCCCCCOC(=O)C=C)c(OCCCCCCOC(=O)C=C)c4)c(C)c3)ccc2c1.
What is the InChIKey of [4-[4-[3,4-bis(6-prop-2-enoyloxyhexoxy)phenyl]but-1-en-2-yloxy]-3-methylphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate?
The InChIKey is RZZPBDDQNUNDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H66O12/c1-6-52(56)63-34-18-12-9-15-31-60-47-27-26-44-39-46(25-24-45(44)40-47)55(59)67-48-28-30-49(41(4)37-48)66-42(5)21-22-43-23-29-50(61-32-16-10-13-19-35-64-53(57)7-2)51(38-43)62-33-17-11-14-20-36-65-54(58)8-3/h6-8,23-30,37-40H,1-3,5,9-22,31-36H2,4H3.
What are the key properties of [4-[4-[3,4-bis(6-prop-2-enoyloxyhexoxy)phenyl]but-1-en-2-yloxy]-3-methylphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate?
[4-[4-[3,4-bis(6-prop-2-enoyloxyhexoxy)phenyl]but-1-en-2-yloxy]-3-methylphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate has a molecular weight of 919.12 g/mol, XLogP of 11.90, 34 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3,4-bis(6-prop-2-enoyloxyhexoxy)phenyl]but-1-en-2-yloxy]-3-methylphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate is sourced from PubChem (CID 58141855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).