(1E,4E)-1-(9-ethylcarbazol-3-yl)-5-(3-methoxy-4-methylphenyl)penta-1,4-dien-3-one

C27H25NO2 — CID 58442655

IUPAC(1E,4E)-1-(9-ethylcarbazol-3-yl)-5-(3-methoxy-4-methylphenyl)penta-1,4-dien-3-one
SMILESCCn1c2ccccc2c2cc(/C=C/C(=O)/C=C/c3ccc(C)c(OC)c3)ccc21
InChIInChI=1S/C27H25NO2/c1-4-28-25-8-6-5-7-23(25)24-17-20(13-16-26(24)28)11-14-22(29)15-12-21-10-9-19(2)27(18-21)30-3/h5-18H,4H2,1-3H3/b14-11+,15-12+
InChIKeyBPCMEWOVZQKNAT-LCPPQYOVSA-N
MW395.50 g/mol
LogP6.43
Rot. Bonds6

About (1E,4E)-1-(9-ethylcarbazol-3-yl)-5-(3-methoxy-4-methylphenyl)penta-1,4-dien-3-one

(1E,4E)-1-(9-ethylcarbazol-3-yl)-5-(3-methoxy-4-methylphenyl)penta-1,4-dien-3-one (PubChem CID 58442655) has the molecular formula C27H25NO2 and a molecular weight of 395.50 g/mol. Its IUPAC name is (1E,4E)-1-(9-ethylcarbazol-3-yl)-5-(3-methoxy-4-methylphenyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-(9-ethylcarbazol-3-yl)-5-(3-methoxy-4-methylphenyl)penta-1,4-dien-3-one
PubChem CID58442655
Molecular FormulaC27H25NO2
Molecular Weight395.50 g/mol
Exact Mass395.19
IUPAC Name(1E,4E)-1-(9-ethylcarbazol-3-yl)-5-(3-methoxy-4-methylphenyl)penta-1,4-dien-3-one
SMILESCCn1c2ccccc2c2cc(/C=C/C(=O)/C=C/c3ccc(C)c(OC)c3)ccc21
InChIInChI=1S/C27H25NO2/c1-4-28-25-8-6-5-7-23(25)24-17-20(13-16-26(24)28)11-14-22(29)15-12-21-10-9-19(2)27(18-21)30-3/h5-18H,4H2,1-3H3/b14-11+,15-12+
InChIKeyBPCMEWOVZQKNAT-LCPPQYOVSA-N
XLogP6.43
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.50
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1E,4E)-1-(9-ethylcarbazol-3-yl)-5-(4-hydroxy-3-methoxyphenyl)penta-1,4-dien-3-one
CID 89057721
(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
(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
3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1-ethyl-4-hydroxyquinolin-2-one
CID 72545564
N-[3-(dimethylamino)propyl]-3-(9-ethylcarbazol-3-yl)prop-2-enamide
CID 72684242
1-(2-aminophenyl)-3-(9-ethylcarbazol-3-yl)prop-2-en-1-one
CID 71372095
(3E)-4-(9-ethylcarbazol-3-yl)buta-1,3-diene-1,1,2-tricarbonitrile
CID 171377802
1,7-bis(3-methoxy-4-methylphenyl)hepta-1,6-diene-3,5-dione
CID 58901396
[[(1E,4E)-1,5-bis(9-ethylcarbazol-3-yl)penta-1,4-dien-3-ylidene]amino] benzoate
CID 156769873
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

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1-(9-ethylcarbazol-3-yl)-5-(3-methoxy-4-methylphenyl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-(9-ethylcarbazol-3-yl)-5-(3-methoxy-4-methylphenyl)penta-1,4-dien-3-one (CID 58442655) is (1E,4E)-1-(9-ethylcarbazol-3-yl)-5-(3-methoxy-4-methylphenyl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-(9-ethylcarbazol-3-yl)-5-(3-methoxy-4-methylphenyl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-(9-ethylcarbazol-3-yl)-5-(3-methoxy-4-methylphenyl)penta-1,4-dien-3-one is CCn1c2ccccc2c2cc(/C=C/C(=O)/C=C/c3ccc(C)c(OC)c3)ccc21.
What is the InChIKey of (1E,4E)-1-(9-ethylcarbazol-3-yl)-5-(3-methoxy-4-methylphenyl)penta-1,4-dien-3-one?
The InChIKey is BPCMEWOVZQKNAT-LCPPQYOVSA-N. The full InChI is InChI=1S/C27H25NO2/c1-4-28-25-8-6-5-7-23(25)24-17-20(13-16-26(24)28)11-14-22(29)15-12-21-10-9-19(2)27(18-21)30-3/h5-18H,4H2,1-3H3/b14-11+,15-12+.
What are the key properties of (1E,4E)-1-(9-ethylcarbazol-3-yl)-5-(3-methoxy-4-methylphenyl)penta-1,4-dien-3-one?
(1E,4E)-1-(9-ethylcarbazol-3-yl)-5-(3-methoxy-4-methylphenyl)penta-1,4-dien-3-one has a molecular weight of 395.50 g/mol, XLogP of 6.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-(9-ethylcarbazol-3-yl)-5-(3-methoxy-4-methylphenyl)penta-1,4-dien-3-one is sourced from PubChem (CID 58442655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).