(1S,6S)-6-[(4-phenoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C20H19NO4 — CID 795296

IUPAC(1S,6S)-6-[(4-phenoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@@H]1C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C20H19NO4/c22-19(17-8-4-5-9-18(17)20(23)24)21-14-10-12-16(13-11-14)25-15-6-2-1-3-7-15/h1-7,10-13,17-18H,8-9H2,(H,21,22)(H,23,24)/t17-,18-/m0/s1
InChIKeyJJDSUPROAPQFLB-ROUUACIJSA-N
MW337.38 g/mol
LogP4.08
Rot. Bonds5

About (1S,6S)-6-[(4-phenoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6S)-6-[(4-phenoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 795296) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is (1S,6S)-6-[(4-phenoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-6-[(4-phenoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID795296
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name(1S,6S)-6-[(4-phenoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@@H]1C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C20H19NO4/c22-19(17-8-4-5-9-18(17)20(23)24)21-14-10-12-16(13-11-14)25-15-6-2-1-3-7-15/h1-7,10-13,17-18H,8-9H2,(H,21,22)(H,23,24)/t17-,18-/m0/s1
InChIKeyJJDSUPROAPQFLB-ROUUACIJSA-N
XLogP4.08
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,6S)-6-[[4-(4-cyanophenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1114570
6-[(4-phenylmethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 113218895
4-[(6-carboxycyclohex-3-ene-1-carbonyl)amino]benzoic acid
CID 2883124
(1S,6S)-6-[(4-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 795167
(1R)-N-(4-phenoxyphenyl)cyclohex-3-ene-1-carboxamide
CID 8780376
(1R,6S)-6-[(4-methoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 869307
2-N-(4-methylphenyl)-1-N-(4-phenoxyphenyl)cyclopropane-1,2-dicarboxamide
CID 109141175
(1S,6R)-6-[(4-carbamoylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 802032
(1S,6R)-6-[(4-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7028285
(1R,6R)-6-[(4-carbamoylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 802027
(1S,6R)-6-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1306107
6-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2970022

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-[(4-phenoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6S)-6-[(4-phenoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 795296) is (1S,6S)-6-[(4-phenoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-6-[(4-phenoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6S)-6-[(4-phenoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=CC[C@@H]1C(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (1S,6S)-6-[(4-phenoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is JJDSUPROAPQFLB-ROUUACIJSA-N. The full InChI is InChI=1S/C20H19NO4/c22-19(17-8-4-5-9-18(17)20(23)24)21-14-10-12-16(13-11-14)25-15-6-2-1-3-7-15/h1-7,10-13,17-18H,8-9H2,(H,21,22)(H,23,24)/t17-,18-/m0/s1.
What are the key properties of (1S,6S)-6-[(4-phenoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6S)-6-[(4-phenoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 337.38 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-[(4-phenoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 795296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).