9,9-bis(4-chlorophenyl)-5-hydroxy-3-oxonona-6,8-dienoic acid

C21H18Cl2O4 — CID 173356195

IUPAC9,9-bis(4-chlorophenyl)-5-hydroxy-3-oxonona-6,8-dienoic acid
SMILESO=C(O)CC(=O)CC(O)C=CC=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H18Cl2O4/c22-16-8-4-14(5-9-16)20(15-6-10-17(23)11-7-15)3-1-2-18(24)12-19(25)13-21(26)27/h1-11,18,24H,12-13H2,(H,26,27)
InChIKeyJSQBILZFRODBIY-UHFFFAOYSA-N
MW405.28 g/mol
LogP4.78
Rot. Bonds8

About 9,9-bis(4-chlorophenyl)-5-hydroxy-3-oxonona-6,8-dienoic acid

9,9-bis(4-chlorophenyl)-5-hydroxy-3-oxonona-6,8-dienoic acid (PubChem CID 173356195) has the molecular formula C21H18Cl2O4 and a molecular weight of 405.28 g/mol. Its IUPAC name is 9,9-bis(4-chlorophenyl)-5-hydroxy-3-oxonona-6,8-dienoic acid.

Molecular Properties

Compound Name9,9-bis(4-chlorophenyl)-5-hydroxy-3-oxonona-6,8-dienoic acid
PubChem CID173356195
Molecular FormulaC21H18Cl2O4
Molecular Weight405.28 g/mol
Exact Mass404.06
IUPAC Name9,9-bis(4-chlorophenyl)-5-hydroxy-3-oxonona-6,8-dienoic acid
SMILESO=C(O)CC(=O)CC(O)C=CC=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H18Cl2O4/c22-16-8-4-14(5-9-16)20(15-6-10-17(23)11-7-15)3-1-2-18(24)12-19(25)13-21(26)27/h1-11,18,24H,12-13H2,(H,26,27)
InChIKeyJSQBILZFRODBIY-UHFFFAOYSA-N
XLogP4.78
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.28
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E)-5,5-bis(4-chlorophenyl)penta-2,4-dienoic acid
CID 14347245
4-(4-chlorophenyl)-3-methyl-4-oxobutanoic acid
CID 2874620
N-benzhydryl-4-(4-chlorophenyl)-4-oxobutanamide
CID 39676655
4-chloro-5-(4-chlorophenyl)-5-oxopentanoic acid
CID 82121551
3-(3-chloro-4-fluorophenyl)-3-oxopropanoic acid
CID 69156717
1-(4-chlorophenyl)-3-hydroxy-3-iodopropan-1-one
CID 134357964
4-chloro(13C)benzoic acid
CID 66995527
(2R)-4-amino-2-[(4-chlorobenzoyl)amino]-4-oxobutanoic acid
CID 7062801
3-(4-chlorobenzoyl)-4-(dimethylamino)but-3-enoic acid
CID 56609873
(4-chlorobenzoyl)-trihydroxyphosphanium
CID 56622111
3-(2-chlorophenyl)-1-(4-chlorophenyl)propan-1-one
CID 86152302
3-(4-chlorobenzoyl)pentanoic acid
CID 174540259

Frequently Asked Questions

What is the IUPAC name of 9,9-bis(4-chlorophenyl)-5-hydroxy-3-oxonona-6,8-dienoic acid?
The IUPAC name of 9,9-bis(4-chlorophenyl)-5-hydroxy-3-oxonona-6,8-dienoic acid (CID 173356195) is 9,9-bis(4-chlorophenyl)-5-hydroxy-3-oxonona-6,8-dienoic acid.
What is the SMILES notation for 9,9-bis(4-chlorophenyl)-5-hydroxy-3-oxonona-6,8-dienoic acid?
The canonical SMILES for 9,9-bis(4-chlorophenyl)-5-hydroxy-3-oxonona-6,8-dienoic acid is O=C(O)CC(=O)CC(O)C=CC=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 9,9-bis(4-chlorophenyl)-5-hydroxy-3-oxonona-6,8-dienoic acid?
The InChIKey is JSQBILZFRODBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2O4/c22-16-8-4-14(5-9-16)20(15-6-10-17(23)11-7-15)3-1-2-18(24)12-19(25)13-21(26)27/h1-11,18,24H,12-13H2,(H,26,27).
What are the key properties of 9,9-bis(4-chlorophenyl)-5-hydroxy-3-oxonona-6,8-dienoic acid?
9,9-bis(4-chlorophenyl)-5-hydroxy-3-oxonona-6,8-dienoic acid has a molecular weight of 405.28 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-bis(4-chlorophenyl)-5-hydroxy-3-oxonona-6,8-dienoic acid is sourced from PubChem (CID 173356195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).