(2Z,3E,5E)-1-(4-carbazol-9-ylphenyl)-3,6-dichloro-2-ethylidenehepta-3,5-dien-1-one

C27H21Cl2NO — CID 143451226

IUPAC(2Z,3E,5E)-1-(4-carbazol-9-ylphenyl)-3,6-dichloro-2-ethylidenehepta-3,5-dien-1-one
SMILESC/C=C(C(=O)c1ccc(-n2c3ccccc3c3ccccc32)cc1)\C(Cl)=C/C=C(\C)Cl
InChIInChI=1S/C27H21Cl2NO/c1-3-21(24(29)17-12-18(2)28)27(31)19-13-15-20(16-14-19)30-25-10-6-4-8-22(25)23-9-5-7-11-26(23)30/h3-17H,1-2H3/b18-12+,21-3+,24-17+
InChIKeyASKFUVGLHWKDFQ-FUCRUADPSA-N
MW446.38 g/mol
LogP8.18
Rot. Bonds5

About (2Z,3E,5E)-1-(4-carbazol-9-ylphenyl)-3,6-dichloro-2-ethylidenehepta-3,5-dien-1-one

(2Z,3E,5E)-1-(4-carbazol-9-ylphenyl)-3,6-dichloro-2-ethylidenehepta-3,5-dien-1-one (PubChem CID 143451226) has the molecular formula C27H21Cl2NO and a molecular weight of 446.38 g/mol. Its IUPAC name is (2Z,3E,5E)-1-(4-carbazol-9-ylphenyl)-3,6-dichloro-2-ethylidenehepta-3,5-dien-1-one.

Molecular Properties

Compound Name(2Z,3E,5E)-1-(4-carbazol-9-ylphenyl)-3,6-dichloro-2-ethylidenehepta-3,5-dien-1-one
PubChem CID143451226
Molecular FormulaC27H21Cl2NO
Molecular Weight446.38 g/mol
Exact Mass445.10
IUPAC Name(2Z,3E,5E)-1-(4-carbazol-9-ylphenyl)-3,6-dichloro-2-ethylidenehepta-3,5-dien-1-one
SMILESC/C=C(C(=O)c1ccc(-n2c3ccccc3c3ccccc32)cc1)\C(Cl)=C/C=C(\C)Cl
InChIInChI=1S/C27H21Cl2NO/c1-3-21(24(29)17-12-18(2)28)27(31)19-13-15-20(16-14-19)30-25-10-6-4-8-22(25)23-9-5-7-11-26(23)30/h3-17H,1-2H3/b18-12+,21-3+,24-17+
InChIKeyASKFUVGLHWKDFQ-FUCRUADPSA-N
XLogP8.18
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.38
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-[4-[2-(4-carbazol-9-ylphenyl)ethynyl]phenyl]ethanone
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(1Z)-1-(4-carbazol-9-ylphenyl)-1-hydroxyiminopropan-2-one
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2-oxo-2-(9-phenylcarbazol-3-yl)acetic acid
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1-(3-carbazol-9-ylcarbazol-9-yl)ethanone
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9-[4-[(E)-prop-1-enyl]phenyl]carbazole
CID 58370912
[(Z)-[2-[4-(3-aminocarbazol-9-yl)phenyl]-1-(2-fluorophenyl)-2-oxoethylidene]amino] acetate
CID 145437393
9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;ethane
CID 143126318
[1-[4-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-N-[4-(4-carbazol-9-ylbenzoyl)phenyl]anilino]phenyl]ethylideneamino] acetate
CID 58289415
9-[4-[4-[4-[4-[4-(4-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]carbazole
CID 118041201
9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole
CID 135323607

Frequently Asked Questions

What is the IUPAC name of (2Z,3E,5E)-1-(4-carbazol-9-ylphenyl)-3,6-dichloro-2-ethylidenehepta-3,5-dien-1-one?
The IUPAC name of (2Z,3E,5E)-1-(4-carbazol-9-ylphenyl)-3,6-dichloro-2-ethylidenehepta-3,5-dien-1-one (CID 143451226) is (2Z,3E,5E)-1-(4-carbazol-9-ylphenyl)-3,6-dichloro-2-ethylidenehepta-3,5-dien-1-one.
What is the SMILES notation for (2Z,3E,5E)-1-(4-carbazol-9-ylphenyl)-3,6-dichloro-2-ethylidenehepta-3,5-dien-1-one?
The canonical SMILES for (2Z,3E,5E)-1-(4-carbazol-9-ylphenyl)-3,6-dichloro-2-ethylidenehepta-3,5-dien-1-one is C/C=C(C(=O)c1ccc(-n2c3ccccc3c3ccccc32)cc1)\C(Cl)=C/C=C(\C)Cl.
What is the InChIKey of (2Z,3E,5E)-1-(4-carbazol-9-ylphenyl)-3,6-dichloro-2-ethylidenehepta-3,5-dien-1-one?
The InChIKey is ASKFUVGLHWKDFQ-FUCRUADPSA-N. The full InChI is InChI=1S/C27H21Cl2NO/c1-3-21(24(29)17-12-18(2)28)27(31)19-13-15-20(16-14-19)30-25-10-6-4-8-22(25)23-9-5-7-11-26(23)30/h3-17H,1-2H3/b18-12+,21-3+,24-17+.
What are the key properties of (2Z,3E,5E)-1-(4-carbazol-9-ylphenyl)-3,6-dichloro-2-ethylidenehepta-3,5-dien-1-one?
(2Z,3E,5E)-1-(4-carbazol-9-ylphenyl)-3,6-dichloro-2-ethylidenehepta-3,5-dien-1-one has a molecular weight of 446.38 g/mol, XLogP of 8.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,3E,5E)-1-(4-carbazol-9-ylphenyl)-3,6-dichloro-2-ethylidenehepta-3,5-dien-1-one is sourced from PubChem (CID 143451226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).