[4-[methyl-(4-methylbenzoyl)amino]phenyl] cyclohex-3-ene-1-carboxylate

C22H23NO3 — CID 60594523

IUPAC[4-[methyl-(4-methylbenzoyl)amino]phenyl] cyclohex-3-ene-1-carboxylate
SMILESCc1ccc(C(=O)N(C)c2ccc(OC(=O)C3CC=CCC3)cc2)cc1
InChIInChI=1S/C22H23NO3/c1-16-8-10-17(11-9-16)21(24)23(2)19-12-14-20(15-13-19)26-22(25)18-6-4-3-5-7-18/h3-4,8-15,18H,5-7H2,1-2H3
InChIKeyFSCPXXKFKSGLFH-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.53
Rot. Bonds4

About [4-[methyl-(4-methylbenzoyl)amino]phenyl] cyclohex-3-ene-1-carboxylate

[4-[methyl-(4-methylbenzoyl)amino]phenyl] cyclohex-3-ene-1-carboxylate (PubChem CID 60594523) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is [4-[methyl-(4-methylbenzoyl)amino]phenyl] cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[4-[methyl-(4-methylbenzoyl)amino]phenyl] cyclohex-3-ene-1-carboxylate
PubChem CID60594523
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name[4-[methyl-(4-methylbenzoyl)amino]phenyl] cyclohex-3-ene-1-carboxylate
SMILESCc1ccc(C(=O)N(C)c2ccc(OC(=O)C3CC=CCC3)cc2)cc1
InChIInChI=1S/C22H23NO3/c1-16-8-10-17(11-9-16)21(24)23(2)19-12-14-20(15-13-19)26-22(25)18-6-4-3-5-7-18/h3-4,8-15,18H,5-7H2,1-2H3
InChIKeyFSCPXXKFKSGLFH-UHFFFAOYSA-N
XLogP4.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[methyl-(4-methylbenzoyl)amino]phenyl] cyclopentanecarboxylate
CID 33186300
[4-[methyl-(4-methylbenzoyl)amino]phenyl] 3-cyclopentylpropanoate
CID 60594598
[4-[methyl-(4-methylbenzoyl)amino]phenyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 33188030
[4-[methyl-(4-methylbenzoyl)amino]phenyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55383795
[8-(cyclohex-3-ene-1-carbonyloxy)naphthalen-1-yl] 4-methylbenzoate
CID 67394201
[4-[methyl-(4-methylbenzoyl)amino]phenyl] 2-(cyclopropylmethoxy)propanoate
CID 86847032
[4-[methyl-(4-methylbenzoyl)amino]phenyl] 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 55583631
[4-[methyl-(4-methylbenzoyl)amino]phenyl] 2-(4-methylphenoxy)propanoate
CID 55383634
[4-[methyl-(4-methylbenzoyl)amino]phenyl] pyridine-4-carboxylate
CID 60594547
[4-[methyl-(4-methylbenzoyl)amino]phenyl] 2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate
CID 55507548
[4-[methyl-(4-methylbenzoyl)amino]phenyl] 3,4-difluorobenzoate
CID 33186533
[4-[methyl-(4-methylbenzoyl)amino]phenyl] 4-nitrobenzoate
CID 33186021

Frequently Asked Questions

What is the IUPAC name of [4-[methyl-(4-methylbenzoyl)amino]phenyl] cyclohex-3-ene-1-carboxylate?
The IUPAC name of [4-[methyl-(4-methylbenzoyl)amino]phenyl] cyclohex-3-ene-1-carboxylate (CID 60594523) is [4-[methyl-(4-methylbenzoyl)amino]phenyl] cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [4-[methyl-(4-methylbenzoyl)amino]phenyl] cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [4-[methyl-(4-methylbenzoyl)amino]phenyl] cyclohex-3-ene-1-carboxylate is Cc1ccc(C(=O)N(C)c2ccc(OC(=O)C3CC=CCC3)cc2)cc1.
What is the InChIKey of [4-[methyl-(4-methylbenzoyl)amino]phenyl] cyclohex-3-ene-1-carboxylate?
The InChIKey is FSCPXXKFKSGLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c1-16-8-10-17(11-9-16)21(24)23(2)19-12-14-20(15-13-19)26-22(25)18-6-4-3-5-7-18/h3-4,8-15,18H,5-7H2,1-2H3.
What are the key properties of [4-[methyl-(4-methylbenzoyl)amino]phenyl] cyclohex-3-ene-1-carboxylate?
[4-[methyl-(4-methylbenzoyl)amino]phenyl] cyclohex-3-ene-1-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[methyl-(4-methylbenzoyl)amino]phenyl] cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 60594523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).