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

C21H18N2O4 — CID 1114570

IUPAC(1S,6S)-6-[[4-(4-cyanophenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESN#Cc1ccc(Oc2ccc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)O)cc2)cc1
InChIInChI=1S/C21H18N2O4/c22-13-14-5-9-16(10-6-14)27-17-11-7-15(8-12-17)23-20(24)18-3-1-2-4-19(18)21(25)26/h1-2,5-12,18-19H,3-4H2,(H,23,24)(H,25,26)/t18-,19-/m0/s1
InChIKeyZOXFXPZJXICCBF-OALUTQOASA-N
MW362.39 g/mol
LogP3.96
Rot. Bonds5

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

(1S,6S)-6-[[4-(4-cyanophenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 1114570) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is (1S,6S)-6-[[4-(4-cyanophenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-6-[[4-(4-cyanophenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID1114570
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name(1S,6S)-6-[[4-(4-cyanophenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESN#Cc1ccc(Oc2ccc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)O)cc2)cc1
InChIInChI=1S/C21H18N2O4/c22-13-14-5-9-16(10-6-14)27-17-11-7-15(8-12-17)23-20(24)18-3-1-2-4-19(18)21(25)26/h1-2,5-12,18-19H,3-4H2,(H,23,24)(H,25,26)/t18-,19-/m0/s1
InChIKeyZOXFXPZJXICCBF-OALUTQOASA-N
XLogP3.96
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,6S)-6-[(4-phenoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 795296
6-[(4-phenylmethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 113218895
trans-(1R,2R)-1-N,2-N-bis(4-cyanophenyl)cyclopropane-1,2-dicarboxamide
CID 124628395
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
(1S,6R)-6-[(2-chloro-4-cyanophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 107807118
(1R,6S)-6-[(4-methoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 869307
(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
N-(4-cyanophenyl)cyclohex-3-ene-1-carboxamide
CID 42908998
(1S,6R)-6-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1306107
4-[[6-[(4-carboxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid
CID 18873811

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-[[4-(4-cyanophenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6S)-6-[[4-(4-cyanophenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 1114570) is (1S,6S)-6-[[4-(4-cyanophenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-6-[[4-(4-cyanophenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6S)-6-[[4-(4-cyanophenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is N#Cc1ccc(Oc2ccc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)O)cc2)cc1.
What is the InChIKey of (1S,6S)-6-[[4-(4-cyanophenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is ZOXFXPZJXICCBF-OALUTQOASA-N. The full InChI is InChI=1S/C21H18N2O4/c22-13-14-5-9-16(10-6-14)27-17-11-7-15(8-12-17)23-20(24)18-3-1-2-4-19(18)21(25)26/h1-2,5-12,18-19H,3-4H2,(H,23,24)(H,25,26)/t18-,19-/m0/s1.
What are the key properties of (1S,6S)-6-[[4-(4-cyanophenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6S)-6-[[4-(4-cyanophenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 362.39 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-[[4-(4-cyanophenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 1114570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).