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

C38H39NO4 — CID 74974644

IUPAC4-[(9-ethylcarbazol-3-yl)methylidene]-1-(4-hydroxy-3-methoxyphenyl)-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-1,6-diene-3,5-dione
SMILESCCn1c2ccccc2c2cc(C=C(C(=O)C=CC3=C(C)CCCC3(C)C)C(=O)C=Cc3ccc(O)c(OC)c3)ccc21
InChIInChI=1S/C38H39NO4/c1-6-39-32-12-8-7-11-28(32)29-22-27(13-17-33(29)39)23-30(34(40)18-14-26-15-19-36(42)37(24-26)43-5)35(41)20-16-31-25(2)10-9-21-38(31,3)4/h7-8,11-20,22-24,42H,6,9-10,21H2,1-5H3
InChIKeyMXXJUUAWDUNUJY-UHFFFAOYSA-N
MW573.73 g/mol
LogP8.85
Rot. Bonds9

About 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

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 (PubChem CID 74974644) has the molecular formula C38H39NO4 and a molecular weight of 573.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(9-ethylcarbazol-3-yl)methylidene]-1-(4-hydroxy-3-methoxyphenyl)-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-1,6-diene-3,5-dione
PubChem CID74974644
Molecular FormulaC38H39NO4
Molecular Weight573.73 g/mol
Exact Mass573.29
IUPAC Name4-[(9-ethylcarbazol-3-yl)methylidene]-1-(4-hydroxy-3-methoxyphenyl)-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-1,6-diene-3,5-dione
SMILESCCn1c2ccccc2c2cc(C=C(C(=O)C=CC3=C(C)CCCC3(C)C)C(=O)C=Cc3ccc(O)c(OC)c3)ccc21
InChIInChI=1S/C38H39NO4/c1-6-39-32-12-8-7-11-28(32)29-22-27(13-17-33(29)39)23-30(34(40)18-14-26-15-19-36(42)37(24-26)43-5)35(41)20-16-31-25(2)10-9-21-38(31,3)4/h7-8,11-20,22-24,42H,6,9-10,21H2,1-5H3
InChIKeyMXXJUUAWDUNUJY-UHFFFAOYSA-N
XLogP8.85
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.73
LogP ≤ 58.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(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
(1E,4E)-1-(9-ethylcarbazol-3-yl)-5-(4-hydroxy-3-methoxyphenyl)penta-1,4-dien-3-one
CID 89057721
(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
4-[(1E,6E)-7-(9-ethylcarbazol-3-yl)hepta-1,6-dienyl]-2-methoxyphenol
CID 141206117
(1E,4E)-1-(9-ethylcarbazol-3-yl)-5-(3-methoxy-4-methylphenyl)penta-1,4-dien-3-one
CID 58442655
(1E,4E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
CID 71472183
(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)hepta-1,6-diene-3,5-dione
CID 46236215
5-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-oxopent-4-enal
CID 172997033
(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
(E)-3-(9-ethylcarbazol-3-yl)-N-(2-methoxyethyl)prop-2-enamide
CID 29198621
(1E,4E)-1-(4-phenylphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
CID 44591382

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1c2ccccc2c2cc(C=C(C(=O)C=CC3=C(C)CCCC3(C)C)C(=O)C=Cc3ccc(O)c(OC)c3)ccc21.
What is the InChIKey of 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?
The InChIKey is MXXJUUAWDUNUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39NO4/c1-6-39-32-12-8-7-11-28(32)29-22-27(13-17-33(29)39)23-30(34(40)18-14-26-15-19-36(42)37(24-26)43-5)35(41)20-16-31-25(2)10-9-21-38(31,3)4/h7-8,11-20,22-24,42H,6,9-10,21H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 573.73 g/mol, XLogP of 8.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 74974644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).