[4-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]phenyl] acetate

C17H16ClNO4 — CID 2233798

IUPAC[4-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]phenyl] acetate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C17H16ClNO4/c1-10-8-15(16(22-3)9-14(10)18)19-17(21)12-4-6-13(7-5-12)23-11(2)20/h4-9H,1-3H3,(H,19,21)
InChIKeyPKVCWCHLSKRDTI-UHFFFAOYSA-N
MW333.77 g/mol
LogP3.83
Rot. Bonds4

About [4-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]phenyl] acetate

[4-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]phenyl] acetate (PubChem CID 2233798) has the molecular formula C17H16ClNO4 and a molecular weight of 333.77 g/mol. Its IUPAC name is [4-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]phenyl] acetate
PubChem CID2233798
Molecular FormulaC17H16ClNO4
Molecular Weight333.77 g/mol
Exact Mass333.08
IUPAC Name[4-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]phenyl] acetate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C17H16ClNO4/c1-10-8-15(16(22-3)9-14(10)18)19-17(21)12-4-6-13(7-5-12)23-11(2)20/h4-9H,1-3H3,(H,19,21)
InChIKeyPKVCWCHLSKRDTI-UHFFFAOYSA-N
XLogP3.83
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-2-methoxy-5-methylphenyl)-4-iodobenzamide
CID 1297130
N-(4-chloro-2-methoxy-5-methylphenyl)-3-methoxy-4-methylbenzamide
CID 9083792
3-bromo-4-chloro-N-(4-chloro-2-methoxy-5-methylphenyl)benzamide
CID 107999177
3-bromo-N-(4-chloro-2-methoxy-5-methylphenyl)-4-methylbenzamide
CID 81456873
N-(4-chloro-2-methoxy-5-methylphenyl)-2,3-dimethylquinoxaline-6-carboxamide
CID 55386862
N-(4-chloro-2-methoxy-5-methylphenyl)-4-(methylsulfonylmethyl)benzamide
CID 4783224
N-(4-chloro-2-methoxy-5-methylphenyl)-4-(morpholine-4-carbonyl)benzamide
CID 109045550
3,5-diamino-N-(4-chloro-2-methoxy-5-methylphenyl)benzamide
CID 61091211
4-N-(4-chloro-2-methoxy-5-methylphenyl)-1-N-[2-(dimethylamino)ethyl]benzene-1,4-dicarboxamide
CID 109045847
N-(4-chloro-2-methoxy-5-methylphenyl)-4-(difluoromethylsulfonyl)benzamide
CID 2668895
4-bromo-N-(4-chloro-2-methoxy-5-methylphenyl)-3-fluorobenzamide
CID 60589124
N-(4-chloro-2-methoxy-5-methylphenyl)-2-oxo-1H-pyridine-4-carboxamide
CID 110600886

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]phenyl] acetate?
The IUPAC name of [4-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]phenyl] acetate (CID 2233798) is [4-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]phenyl] acetate.
What is the SMILES notation for [4-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]phenyl] acetate?
The canonical SMILES for [4-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]phenyl] acetate is COc1cc(Cl)c(C)cc1NC(=O)c1ccc(OC(C)=O)cc1.
What is the InChIKey of [4-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]phenyl] acetate?
The InChIKey is PKVCWCHLSKRDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO4/c1-10-8-15(16(22-3)9-14(10)18)19-17(21)12-4-6-13(7-5-12)23-11(2)20/h4-9H,1-3H3,(H,19,21).
What are the key properties of [4-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]phenyl] acetate?
[4-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]phenyl] acetate has a molecular weight of 333.77 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]phenyl] acetate is sourced from PubChem (CID 2233798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).