[2-[(E)-(4a,4b,8a,9a-tetrahydrofluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate

C47H40N2O12 — CID 134223157

IUPAC[2-[(E)-(4a,4b,8a,9a-tetrahydrofluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate
SMILESC=CC(=O)OCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCC(COC(=O)C=C)OC(=O)C=C)cc3)c(/C=N/N=C3C4C=CC=CC4C4C=CC=CC34)c2)cc1
InChIInChI=1S/C47H40N2O12/c1-4-42(50)56-28-36(59-44(52)6-3)27-55-33-19-15-31(16-20-33)47(54)61-41-24-23-35(60-46(53)30-17-21-34(22-18-30)57-29-58-43(51)5-2)25-32(41)26-48-49-45-39-13-9-7-11-37(39)38-12-8-10-14-40(38)45/h4-26,36-40H,1-3,27-29H2/b48-26+,49-45?
InChIKeyJJXOLQBDGNPBLW-NLFWERJDSA-N
MW824.84 g/mol
LogP6.90
Rot. Bonds18

About [2-[(E)-(4a,4b,8a,9a-tetrahydrofluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate

[2-[(E)-(4a,4b,8a,9a-tetrahydrofluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate (PubChem CID 134223157) has the molecular formula C47H40N2O12 and a molecular weight of 824.84 g/mol. Its IUPAC name is [2-[(E)-(4a,4b,8a,9a-tetrahydrofluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate.

Molecular Properties

Compound Name[2-[(E)-(4a,4b,8a,9a-tetrahydrofluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate
PubChem CID134223157
Molecular FormulaC47H40N2O12
Molecular Weight824.84 g/mol
Exact Mass824.26
IUPAC Name[2-[(E)-(4a,4b,8a,9a-tetrahydrofluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate
SMILESC=CC(=O)OCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCC(COC(=O)C=C)OC(=O)C=C)cc3)c(/C=N/N=C3C4C=CC=CC4C4C=CC=CC34)c2)cc1
InChIInChI=1S/C47H40N2O12/c1-4-42(50)56-28-36(59-44(52)6-3)27-55-33-19-15-31(16-20-33)47(54)61-41-24-23-35(60-46(53)30-17-21-34(22-18-30)57-29-58-43(51)5-2)25-32(41)26-48-49-45-39-13-9-7-11-37(39)38-12-8-10-14-40(38)45/h4-26,36-40H,1-3,27-29H2/b48-26+,49-45?
InChIKeyJJXOLQBDGNPBLW-NLFWERJDSA-N
XLogP6.90
TPSA174.68 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.84
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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'}

Analyze [2-[(E)-(4a,4b,8a,9a-tetrahydrofluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate with MolForge

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Related Compounds

2-[3-[(E)-(4a,4b,8a,9a-tetrahydrofluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoyloxymethoxy)benzoate;methane
CID 172928930
[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(2-propanoyloxy-3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(2-propanoyloxy-3-prop-2-enoyloxypropoxy)benzoate
CID 145317842
[4-[4-[2-[3-(1-hydroxyprop-2-enoxy)propanoyloxy]-3-prop-2-enoyloxypropoxy]benzoyl]oxy-3-(methyliminomethyl)phenyl] 4-[3-prop-2-enoyloxy-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoate
CID 134576886
[2-methanimidoyl-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate
CID 145317820
[2-[(E)-[(7a-methyl-3aH-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-(4-propylphenyl)phenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate
CID 129174309
[2-(4-cyanophenyl)-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;4-O-[7-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenoxy]carbonylcyclohexanecarbonyl]oxy-2-(4-nitrophenyl)-1,3-benzothiazol-4-yl] 1-O-[4-(oxiran-2-ylmethoxymethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate;[2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate
CID 172928815
[2-[(E)-(9H-fluoren-9-ylhydrazinylidene)methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate
CID 134453369
4-[2,3-di(prop-2-enoyloxy)propoxy]benzoic acid
CID 122419882
[3-chloro-4-[4-(2-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 139761029
[6-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 58309164
[4-(4-ethoxyphenoxy)carbonylphenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 118151218
[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 172917732

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-(4a,4b,8a,9a-tetrahydrofluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate?
The IUPAC name of [2-[(E)-(4a,4b,8a,9a-tetrahydrofluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate (CID 134223157) is [2-[(E)-(4a,4b,8a,9a-tetrahydrofluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate.
What is the SMILES notation for [2-[(E)-(4a,4b,8a,9a-tetrahydrofluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate?
The canonical SMILES for [2-[(E)-(4a,4b,8a,9a-tetrahydrofluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate is C=CC(=O)OCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCC(COC(=O)C=C)OC(=O)C=C)cc3)c(/C=N/N=C3C4C=CC=CC4C4C=CC=CC34)c2)cc1.
What is the InChIKey of [2-[(E)-(4a,4b,8a,9a-tetrahydrofluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate?
The InChIKey is JJXOLQBDGNPBLW-NLFWERJDSA-N. The full InChI is InChI=1S/C47H40N2O12/c1-4-42(50)56-28-36(59-44(52)6-3)27-55-33-19-15-31(16-20-33)47(54)61-41-24-23-35(60-46(53)30-17-21-34(22-18-30)57-29-58-43(51)5-2)25-32(41)26-48-49-45-39-13-9-7-11-37(39)38-12-8-10-14-40(38)45/h4-26,36-40H,1-3,27-29H2/b48-26+,49-45?.
What are the key properties of [2-[(E)-(4a,4b,8a,9a-tetrahydrofluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate?
[2-[(E)-(4a,4b,8a,9a-tetrahydrofluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate has a molecular weight of 824.84 g/mol, XLogP of 6.90, 18 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-(4a,4b,8a,9a-tetrahydrofluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate is sourced from PubChem (CID 134223157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).