[2-[(4-chloro-4-oxobutyl)carbamoyl]phenyl] acetate

C13H14ClNO4 — CID 142770173

IUPAC[2-[(4-chloro-4-oxobutyl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)NCCCC(=O)Cl
InChIInChI=1S/C13H14ClNO4/c1-9(16)19-11-6-3-2-5-10(11)13(18)15-8-4-7-12(14)17/h2-3,5-6H,4,7-8H2,1H3,(H,15,18)
InChIKeyYUERFQLNMVVBKA-UHFFFAOYSA-N
MW283.71 g/mol
LogP1.89
Rot. Bonds6

About [2-[(4-chloro-4-oxobutyl)carbamoyl]phenyl] acetate

[2-[(4-chloro-4-oxobutyl)carbamoyl]phenyl] acetate (PubChem CID 142770173) has the molecular formula C13H14ClNO4 and a molecular weight of 283.71 g/mol. Its IUPAC name is [2-[(4-chloro-4-oxobutyl)carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[(4-chloro-4-oxobutyl)carbamoyl]phenyl] acetate
PubChem CID142770173
Molecular FormulaC13H14ClNO4
Molecular Weight283.71 g/mol
Exact Mass283.06
IUPAC Name[2-[(4-chloro-4-oxobutyl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)NCCCC(=O)Cl
InChIInChI=1S/C13H14ClNO4/c1-9(16)19-11-6-3-2-5-10(11)13(18)15-8-4-7-12(14)17/h2-3,5-6H,4,7-8H2,1H3,(H,15,18)
InChIKeyYUERFQLNMVVBKA-UHFFFAOYSA-N
XLogP1.89
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(5-nitrooxypentylcarbamoyl)phenyl] acetate
CID 69089144
[2-(acetylcarbamoyl)phenyl] acetate
CID 12538006
[2-[(2-methoxyphenyl)methylcarbamoyl]phenyl] acetate
CID 3362065
N-(4-chlorobutyl)-2-methoxybenzamide
CID 106845525
[2-(methoxycarbamoyl)phenyl] acetate
CID 59130426
[2-[2-[(2-oxochromene-3-carbonyl)amino]ethylcarbamoyl]phenyl] acetate
CID 6612133
[2-[2-(3-methylphenoxy)ethylcarbamoyl]phenyl] acetate
CID 86574466
N-(4-chlorobutyl)-2-ethoxybenzamide
CID 106845375
ethyl 4-[(2-methoxybenzoyl)amino]butanoate
CID 60637531
[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl] acetate
CID 91810847
11-[(2-methoxybenzoyl)amino]undecanoic acid
CID 20625360
2-aminoethanethiol;(2-carbonochloridoylphenyl) acetate;chloromethane;methane;[2-(2-methyliodanuidylsulfanylethylcarbamoyl)phenyl] acetate
CID 161423357

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chloro-4-oxobutyl)carbamoyl]phenyl] acetate?
The IUPAC name of [2-[(4-chloro-4-oxobutyl)carbamoyl]phenyl] acetate (CID 142770173) is [2-[(4-chloro-4-oxobutyl)carbamoyl]phenyl] acetate.
What is the SMILES notation for [2-[(4-chloro-4-oxobutyl)carbamoyl]phenyl] acetate?
The canonical SMILES for [2-[(4-chloro-4-oxobutyl)carbamoyl]phenyl] acetate is CC(=O)Oc1ccccc1C(=O)NCCCC(=O)Cl.
What is the InChIKey of [2-[(4-chloro-4-oxobutyl)carbamoyl]phenyl] acetate?
The InChIKey is YUERFQLNMVVBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO4/c1-9(16)19-11-6-3-2-5-10(11)13(18)15-8-4-7-12(14)17/h2-3,5-6H,4,7-8H2,1H3,(H,15,18).
What are the key properties of [2-[(4-chloro-4-oxobutyl)carbamoyl]phenyl] acetate?
[2-[(4-chloro-4-oxobutyl)carbamoyl]phenyl] acetate has a molecular weight of 283.71 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chloro-4-oxobutyl)carbamoyl]phenyl] acetate is sourced from PubChem (CID 142770173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).