6-amino-6-benzoyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid

C20H17NO3 — CID 154091071

IUPAC6-amino-6-benzoyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid
SMILESNC1(C(=O)c2ccccc2)C=C(c2ccccc2)C=CC1C(=O)O
InChIInChI=1S/C20H17NO3/c21-20(18(22)15-9-5-2-6-10-15)13-16(11-12-17(20)19(23)24)14-7-3-1-4-8-14/h1-13,17H,21H2,(H,23,24)
InChIKeyPAIAXDKBOKIMAG-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.92
Rot. Bonds4

About 6-amino-6-benzoyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid

6-amino-6-benzoyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 154091071) has the molecular formula C20H17NO3 and a molecular weight of 319.36 g/mol. Its IUPAC name is 6-amino-6-benzoyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-amino-6-benzoyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID154091071
Molecular FormulaC20H17NO3
Molecular Weight319.36 g/mol
Exact Mass319.12
IUPAC Name6-amino-6-benzoyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid
SMILESNC1(C(=O)c2ccccc2)C=C(c2ccccc2)C=CC1C(=O)O
InChIInChI=1S/C20H17NO3/c21-20(18(22)15-9-5-2-6-10-15)13-16(11-12-17(20)19(23)24)14-7-3-1-4-8-14/h1-13,17H,21H2,(H,23,24)
InChIKeyPAIAXDKBOKIMAG-UHFFFAOYSA-N
XLogP2.92
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(6-amino-4-chloro-6-fluorocyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 175294174
6,6-diamino-3-(3-carboxyphenyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 70193751
(1-aminocyclopentyl)-(4-phenylphenyl)methanone
CID 116558729
6-fluoro-6-hydroxy-3-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 154825090
(1,4-diaminocyclohexyl)-phenylmethanone
CID 141353402
phenyl-[(3R,4S,5S,7S,8R,9R,10S,12S,13R,14R,18S,19S)-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl]methanone
CID 125035581
phenyl-[(3R,4R,5R,7S,8S,9S,10R,12R,13R,14S,18R,19S)-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl]methanone
CID 125035583
6-hydroxy-3-phenyl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 174490468
1,2-diphenylethane-1,2-dione;iron
CID 70488368
(1S,6R)-3-phenyl-6-propan-2-ylcyclohexa-2,4-diene-1-carboxylic acid
CID 24745711
1-amino-4-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 56924481
(2R)-2-amino-2-(4-phenylcyclohexa-2,4-dien-1-yl)acetic acid
CID 70213460

Frequently Asked Questions

What is the IUPAC name of 6-amino-6-benzoyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-amino-6-benzoyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid (CID 154091071) is 6-amino-6-benzoyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-amino-6-benzoyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-amino-6-benzoyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid is NC1(C(=O)c2ccccc2)C=C(c2ccccc2)C=CC1C(=O)O.
What is the InChIKey of 6-amino-6-benzoyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is PAIAXDKBOKIMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3/c21-20(18(22)15-9-5-2-6-10-15)13-16(11-12-17(20)19(23)24)14-7-3-1-4-8-14/h1-13,17H,21H2,(H,23,24).
What are the key properties of 6-amino-6-benzoyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid?
6-amino-6-benzoyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-6-benzoyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 154091071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).