[2-oxo-2-(4-phenylmethoxyanilino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate

C22H23NO4 — CID 7932593

IUPAC[2-oxo-2-(4-phenylmethoxyanilino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate
SMILESO=C(COC(=O)[C@@H]1CC=CCC1)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H23NO4/c24-21(16-27-22(25)18-9-5-2-6-10-18)23-19-11-13-20(14-12-19)26-15-17-7-3-1-4-8-17/h1-5,7-8,11-14,18H,6,9-10,15-16H2,(H,23,24)/t18-/m1/s1
InChIKeyCCYJYVHCTWTBFG-GOSISDBHSA-N
MW365.43 g/mol
LogP4.10
Rot. Bonds7

About [2-oxo-2-(4-phenylmethoxyanilino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate

[2-oxo-2-(4-phenylmethoxyanilino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate (PubChem CID 7932593) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylmethoxyanilino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylmethoxyanilino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate
PubChem CID7932593
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name[2-oxo-2-(4-phenylmethoxyanilino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate
SMILESO=C(COC(=O)[C@@H]1CC=CCC1)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H23NO4/c24-21(16-27-22(25)18-9-5-2-6-10-18)23-19-11-13-20(14-12-19)26-15-17-7-3-1-4-8-17/h1-5,7-8,11-14,18H,6,9-10,15-16H2,(H,23,24)/t18-/m1/s1
InChIKeyCCYJYVHCTWTBFG-GOSISDBHSA-N
XLogP4.10
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.10
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

[1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] cyclohex-3-ene-1-carboxylate
CID 46788126
[2-oxo-2-(4-propan-2-ylanilino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932591
[2-(3,4-difluoroanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932619
[2-(2-benzylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932188
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7949074
[2-(2-benzoylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932093
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7949094
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 4-hydroxybenzoate
CID 2426200
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2-(2-methylphenyl)acetate
CID 7489257
2-naphthalen-2-yloxy-N-(4-phenylmethoxyphenyl)acetamide
CID 1352449
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932098
[2-(4-bromo-3-methylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932624

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylmethoxyanilino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate?
The IUPAC name of [2-oxo-2-(4-phenylmethoxyanilino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate (CID 7932593) is [2-oxo-2-(4-phenylmethoxyanilino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-phenylmethoxyanilino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [2-oxo-2-(4-phenylmethoxyanilino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate is O=C(COC(=O)[C@@H]1CC=CCC1)Nc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of [2-oxo-2-(4-phenylmethoxyanilino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate?
The InChIKey is CCYJYVHCTWTBFG-GOSISDBHSA-N. The full InChI is InChI=1S/C22H23NO4/c24-21(16-27-22(25)18-9-5-2-6-10-18)23-19-11-13-20(14-12-19)26-15-17-7-3-1-4-8-17/h1-5,7-8,11-14,18H,6,9-10,15-16H2,(H,23,24)/t18-/m1/s1.
What are the key properties of [2-oxo-2-(4-phenylmethoxyanilino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate?
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate has a molecular weight of 365.43 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylmethoxyanilino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7932593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).