(1E,4Z,6E)-4-[(9-ethylcarbazol-3-yl)methylidene]-1-(3-methoxy-4-methylphenyl)-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-1,6-diene-3,5-dione

C39H41NO3 — CID 58442636

IUPAC(1E,4Z,6E)-4-[(9-ethylcarbazol-3-yl)methylidene]-1-(3-methoxy-4-methylphenyl)-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-1,6-diene-3,5-dione
SMILESCCn1c2ccccc2c2cc(/C=C(\C(=O)/C=C/C3=C(C)CCCC3(C)C)C(=O)/C=C/c3ccc(C)c(OC)c3)ccc21
InChIInChI=1S/C39H41NO3/c1-7-40-34-13-9-8-12-30(34)31-23-29(16-19-35(31)40)24-32(36(41)20-17-28-15-14-27(3)38(25-28)43-6)37(42)21-18-33-26(2)11-10-22-39(33,4)5/h8-9,12-21,23-25H,7,10-11,22H2,1-6H3/b20-17+,21-18+,32-24-
InChIKeyAXQDNGYUYRKTLT-RIKOHWTASA-N
MW571.76 g/mol
LogP9.45
Rot. Bonds9

About (1E,4Z,6E)-4-[(9-ethylcarbazol-3-yl)methylidene]-1-(3-methoxy-4-methylphenyl)-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-1,6-diene-3,5-dione

(1E,4Z,6E)-4-[(9-ethylcarbazol-3-yl)methylidene]-1-(3-methoxy-4-methylphenyl)-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-1,6-diene-3,5-dione (PubChem CID 58442636) has the molecular formula C39H41NO3 and a molecular weight of 571.76 g/mol. Its IUPAC name is (1E,4Z,6E)-4-[(9-ethylcarbazol-3-yl)methylidene]-1-(3-methoxy-4-methylphenyl)-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,4Z,6E)-4-[(9-ethylcarbazol-3-yl)methylidene]-1-(3-methoxy-4-methylphenyl)-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-1,6-diene-3,5-dione
PubChem CID58442636
Molecular FormulaC39H41NO3
Molecular Weight571.76 g/mol
Exact Mass571.31
IUPAC Name(1E,4Z,6E)-4-[(9-ethylcarbazol-3-yl)methylidene]-1-(3-methoxy-4-methylphenyl)-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-1,6-diene-3,5-dione
SMILESCCn1c2ccccc2c2cc(/C=C(\C(=O)/C=C/C3=C(C)CCCC3(C)C)C(=O)/C=C/c3ccc(C)c(OC)c3)ccc21
InChIInChI=1S/C39H41NO3/c1-7-40-34-13-9-8-12-30(34)31-23-29(16-19-35(31)40)24-32(36(41)20-17-28-15-14-27(3)38(25-28)43-6)37(42)21-18-33-26(2)11-10-22-39(33,4)5/h8-9,12-21,23-25H,7,10-11,22H2,1-6H3/b20-17+,21-18+,32-24-
InChIKeyAXQDNGYUYRKTLT-RIKOHWTASA-N
XLogP9.45
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.76
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

4-[(9-ethylcarbazol-3-yl)methylidene]-1-(4-hydroxy-3-methoxyphenyl)-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-1,6-diene-3,5-dione
CID 74974644
(1E,4E)-1-(9-ethylcarbazol-3-yl)-5-(3-methoxy-4-methylphenyl)penta-1,4-dien-3-one
CID 58442655
(1E,4E)-1-(9-ethylcarbazol-3-yl)-5-(4-hydroxy-3-methoxyphenyl)penta-1,4-dien-3-one
CID 89057721
(1E,4E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
CID 71472183
(1E,4Z,6E)-1-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-7-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)hepta-1,6-diene-3,5-dione
CID 46236212
(E)-3-(9-ethylcarbazol-3-yl)-N-(2-methoxyethyl)prop-2-enamide
CID 29198621
4-[(1E,6E)-7-(9-ethylcarbazol-3-yl)hepta-1,6-dienyl]-2-methoxyphenol
CID 141206117
(E)-N-ethyl-3-(9-ethylcarbazol-3-yl)prop-2-enamide
CID 55394225
(3E)-4-(9-ethylcarbazol-3-yl)buta-1,3-diene-1,1,2-tricarbonitrile
CID 171377802
(1E,4E)-1-(4-phenylphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
CID 44591382
3-methoxy-4-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid
CID 13489922
N-[3-(dimethylamino)propyl]-3-(9-ethylcarbazol-3-yl)prop-2-enamide
CID 72684242

Frequently Asked Questions

What is the IUPAC name of (1E,4Z,6E)-4-[(9-ethylcarbazol-3-yl)methylidene]-1-(3-methoxy-4-methylphenyl)-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,4Z,6E)-4-[(9-ethylcarbazol-3-yl)methylidene]-1-(3-methoxy-4-methylphenyl)-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-1,6-diene-3,5-dione (CID 58442636) is (1E,4Z,6E)-4-[(9-ethylcarbazol-3-yl)methylidene]-1-(3-methoxy-4-methylphenyl)-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,4Z,6E)-4-[(9-ethylcarbazol-3-yl)methylidene]-1-(3-methoxy-4-methylphenyl)-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,4Z,6E)-4-[(9-ethylcarbazol-3-yl)methylidene]-1-(3-methoxy-4-methylphenyl)-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-1,6-diene-3,5-dione is CCn1c2ccccc2c2cc(/C=C(\C(=O)/C=C/C3=C(C)CCCC3(C)C)C(=O)/C=C/c3ccc(C)c(OC)c3)ccc21.
What is the InChIKey of (1E,4Z,6E)-4-[(9-ethylcarbazol-3-yl)methylidene]-1-(3-methoxy-4-methylphenyl)-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-1,6-diene-3,5-dione?
The InChIKey is AXQDNGYUYRKTLT-RIKOHWTASA-N. The full InChI is InChI=1S/C39H41NO3/c1-7-40-34-13-9-8-12-30(34)31-23-29(16-19-35(31)40)24-32(36(41)20-17-28-15-14-27(3)38(25-28)43-6)37(42)21-18-33-26(2)11-10-22-39(33,4)5/h8-9,12-21,23-25H,7,10-11,22H2,1-6H3/b20-17+,21-18+,32-24-.
What are the key properties of (1E,4Z,6E)-4-[(9-ethylcarbazol-3-yl)methylidene]-1-(3-methoxy-4-methylphenyl)-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-1,6-diene-3,5-dione?
(1E,4Z,6E)-4-[(9-ethylcarbazol-3-yl)methylidene]-1-(3-methoxy-4-methylphenyl)-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-1,6-diene-3,5-dione has a molecular weight of 571.76 g/mol, XLogP of 9.45, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4Z,6E)-4-[(9-ethylcarbazol-3-yl)methylidene]-1-(3-methoxy-4-methylphenyl)-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 58442636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).