ethyl 9-[[4-[2-(4-ethoxycarbonylfluoren-9-ylidene)hydrazinyl]-2,5-dimethyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl]hydrazinylidene]fluorene-4-carboxylate

C42H36N4O4 — CID 91418388

IUPACethyl 9-[[4-[2-(4-ethoxycarbonylfluoren-9-ylidene)hydrazinyl]-2,5-dimethyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl]hydrazinylidene]fluorene-4-carboxylate
SMILESC=c1c(C)c(NN=C2c3ccccc3-c3c(C(=O)OCC)cccc32)c(=C)c(C)c1NN=C1c2ccccc2-c2c(C(=O)OCC)cccc21
InChIInChI=1S/C42H36N4O4/c1-7-49-41(47)33-21-13-19-31-35(33)27-15-9-11-17-29(27)39(31)45-43-37-23(3)25(5)38(26(6)24(37)4)44-46-40-30-18-12-10-16-28(30)36-32(40)20-14-22-34(36)42(48)50-8-2/h9-22,43-44H,3,6-8H2,1-2,4-5H3
InChIKeyMUJWLASQTYUJOJ-UHFFFAOYSA-N
MW660.77 g/mol
LogP7.17
Rot. Bonds8

About ethyl 9-[[4-[2-(4-ethoxycarbonylfluoren-9-ylidene)hydrazinyl]-2,5-dimethyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl]hydrazinylidene]fluorene-4-carboxylate

ethyl 9-[[4-[2-(4-ethoxycarbonylfluoren-9-ylidene)hydrazinyl]-2,5-dimethyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl]hydrazinylidene]fluorene-4-carboxylate (PubChem CID 91418388) has the molecular formula C42H36N4O4 and a molecular weight of 660.77 g/mol. Its IUPAC name is ethyl 9-[[4-[2-(4-ethoxycarbonylfluoren-9-ylidene)hydrazinyl]-2,5-dimethyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl]hydrazinylidene]fluorene-4-carboxylate.

Molecular Properties

Compound Nameethyl 9-[[4-[2-(4-ethoxycarbonylfluoren-9-ylidene)hydrazinyl]-2,5-dimethyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl]hydrazinylidene]fluorene-4-carboxylate
PubChem CID91418388
Molecular FormulaC42H36N4O4
Molecular Weight660.77 g/mol
Exact Mass660.27
IUPAC Nameethyl 9-[[4-[2-(4-ethoxycarbonylfluoren-9-ylidene)hydrazinyl]-2,5-dimethyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl]hydrazinylidene]fluorene-4-carboxylate
SMILESC=c1c(C)c(NN=C2c3ccccc3-c3c(C(=O)OCC)cccc32)c(=C)c(C)c1NN=C1c2ccccc2-c2c(C(=O)OCC)cccc21
InChIInChI=1S/C42H36N4O4/c1-7-49-41(47)33-21-13-19-31-35(33)27-15-9-11-17-29(27)39(31)45-43-37-23(3)25(5)38(26(6)24(37)4)44-46-40-30-18-12-10-16-28(30)36-32(40)20-14-22-34(36)42(48)50-8-2/h9-22,43-44H,3,6-8H2,1-2,4-5H3
InChIKeyMUJWLASQTYUJOJ-UHFFFAOYSA-N
XLogP7.17
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.77
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 9-[[4-[2-(4-ethoxycarbonylfluoren-9-ylidene)hydrazinyl]-2,5-dimethyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl]hydrazinylidene]fluorene-4-carboxylate with MolForge

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Related Compounds

methyl 9-(carbamoylhydrazinylidene)fluorene-4-carboxylate
CID 752427
methane;methyl (9E)-9-hydroxyiminofluorene-4-carboxylate
CID 172981159
benzene;ethyl 9-propylidenefluorene-4-carboxylate
CID 174544790
(9Z)-9-(carbamothioylhydrazinylidene)fluorene-4-carboxamide
CID 5345605
ethyl 9-hydroxy-9-(trifluoromethyl)fluorene-4-carboxylate
CID 59493198
ethyl 2-(2-ethoxycarbonylphenoxy)benzoate
CID 142800670
ethyl 2-hydroxybenzoate;formaldehyde
CID 158790120
ethyl 2-(6-ethoxycarbonyl-2,3-dimethylphenyl)-3,4-dimethylbenzoate
CID 12546776
ethyl 2-(4-methylphenyl)benzoate
CID 10922668
ethyl 4-(2-methoxycarbonylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 101193887
ethene;2-ethoxycarbonylbenzoic acid
CID 159652266
2-O-amino 1-O-ethyl benzene-1,2-dicarboxylate
CID 154139708

Frequently Asked Questions

What is the IUPAC name of ethyl 9-[[4-[2-(4-ethoxycarbonylfluoren-9-ylidene)hydrazinyl]-2,5-dimethyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl]hydrazinylidene]fluorene-4-carboxylate?
The IUPAC name of ethyl 9-[[4-[2-(4-ethoxycarbonylfluoren-9-ylidene)hydrazinyl]-2,5-dimethyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl]hydrazinylidene]fluorene-4-carboxylate (CID 91418388) is ethyl 9-[[4-[2-(4-ethoxycarbonylfluoren-9-ylidene)hydrazinyl]-2,5-dimethyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl]hydrazinylidene]fluorene-4-carboxylate.
What is the SMILES notation for ethyl 9-[[4-[2-(4-ethoxycarbonylfluoren-9-ylidene)hydrazinyl]-2,5-dimethyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl]hydrazinylidene]fluorene-4-carboxylate?
The canonical SMILES for ethyl 9-[[4-[2-(4-ethoxycarbonylfluoren-9-ylidene)hydrazinyl]-2,5-dimethyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl]hydrazinylidene]fluorene-4-carboxylate is C=c1c(C)c(NN=C2c3ccccc3-c3c(C(=O)OCC)cccc32)c(=C)c(C)c1NN=C1c2ccccc2-c2c(C(=O)OCC)cccc21.
What is the InChIKey of ethyl 9-[[4-[2-(4-ethoxycarbonylfluoren-9-ylidene)hydrazinyl]-2,5-dimethyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl]hydrazinylidene]fluorene-4-carboxylate?
The InChIKey is MUJWLASQTYUJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N4O4/c1-7-49-41(47)33-21-13-19-31-35(33)27-15-9-11-17-29(27)39(31)45-43-37-23(3)25(5)38(26(6)24(37)4)44-46-40-30-18-12-10-16-28(30)36-32(40)20-14-22-34(36)42(48)50-8-2/h9-22,43-44H,3,6-8H2,1-2,4-5H3.
What are the key properties of ethyl 9-[[4-[2-(4-ethoxycarbonylfluoren-9-ylidene)hydrazinyl]-2,5-dimethyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl]hydrazinylidene]fluorene-4-carboxylate?
ethyl 9-[[4-[2-(4-ethoxycarbonylfluoren-9-ylidene)hydrazinyl]-2,5-dimethyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl]hydrazinylidene]fluorene-4-carboxylate has a molecular weight of 660.77 g/mol, XLogP of 7.17, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-[[4-[2-(4-ethoxycarbonylfluoren-9-ylidene)hydrazinyl]-2,5-dimethyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl]hydrazinylidene]fluorene-4-carboxylate is sourced from PubChem (CID 91418388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).