(1S,6R)-6-[[4-(3,5-dimethylphenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate

C22H22NO4- — CID 7298117

IUPAC(1S,6R)-6-[[4-(3,5-dimethylphenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCc1cc(C)cc(Oc2ccc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])cc2)c1
InChIInChI=1S/C22H23NO4/c1-14-11-15(2)13-18(12-14)27-17-9-7-16(8-10-17)23-21(24)19-5-3-4-6-20(19)22(25)26/h3-4,7-13,19-20H,5-6H2,1-2H3,(H,23,24)(H,25,26)/p-1/t19-,20+/m1/s1
InChIKeyUYCYKBRZXGOMPH-UXHICEINSA-M
MW364.42 g/mol
LogP3.37
Rot. Bonds5

About (1S,6R)-6-[[4-(3,5-dimethylphenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate

(1S,6R)-6-[[4-(3,5-dimethylphenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 7298117) has the molecular formula C22H22NO4- and a molecular weight of 364.42 g/mol. Its IUPAC name is (1S,6R)-6-[[4-(3,5-dimethylphenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1S,6R)-6-[[4-(3,5-dimethylphenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID7298117
Molecular FormulaC22H22NO4-
Molecular Weight364.42 g/mol
Exact Mass364.16
IUPAC Name(1S,6R)-6-[[4-(3,5-dimethylphenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCc1cc(C)cc(Oc2ccc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])cc2)c1
InChIInChI=1S/C22H23NO4/c1-14-11-15(2)13-18(12-14)27-17-9-7-16(8-10-17)23-21(24)19-5-3-4-6-20(19)22(25)26/h3-4,7-13,19-20H,5-6H2,1-2H3,(H,23,24)(H,25,26)/p-1/t19-,20+/m1/s1
InChIKeyUYCYKBRZXGOMPH-UXHICEINSA-M
XLogP3.37
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(4-methylphenoxy)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 4990951
6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4745378
(1S,6R)-6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6951024
(1R,6R)-6-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6958162
(1R,6R)-6-[(3,5-dimethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6986777
(1S,6S)-6-[(4-phenoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 795296
(1R,6R)-6-[(3-hydroxy-4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 8893564
(1S,6R)-6-[(3,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7127036
(1R,6R)-6-[(3,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7127034
(1R,6S)-6-[(3,5-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 6942206
(1R,6S)-6-[[4-(acetylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6959118
N-[4-(3,5-dimethylphenoxy)phenyl]-4-hydroxypyrrolidine-2-carboxamide
CID 119741335

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[[4-(3,5-dimethylphenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of (1S,6R)-6-[[4-(3,5-dimethylphenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate (CID 7298117) is (1S,6R)-6-[[4-(3,5-dimethylphenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1S,6R)-6-[[4-(3,5-dimethylphenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1S,6R)-6-[[4-(3,5-dimethylphenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate is Cc1cc(C)cc(Oc2ccc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])cc2)c1.
What is the InChIKey of (1S,6R)-6-[[4-(3,5-dimethylphenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is UYCYKBRZXGOMPH-UXHICEINSA-M. The full InChI is InChI=1S/C22H23NO4/c1-14-11-15(2)13-18(12-14)27-17-9-7-16(8-10-17)23-21(24)19-5-3-4-6-20(19)22(25)26/h3-4,7-13,19-20H,5-6H2,1-2H3,(H,23,24)(H,25,26)/p-1/t19-,20+/m1/s1.
What are the key properties of (1S,6R)-6-[[4-(3,5-dimethylphenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate?
(1S,6R)-6-[[4-(3,5-dimethylphenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 364.42 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[[4-(3,5-dimethylphenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7298117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).