(4-chlorophenyl)methyl 3-(2-methylpropanoylamino)benzoate

C18H18ClNO3 — CID 2462278

IUPAC(4-chlorophenyl)methyl 3-(2-methylpropanoylamino)benzoate
SMILESCC(C)C(=O)Nc1cccc(C(=O)OCc2ccc(Cl)cc2)c1
InChIInChI=1S/C18H18ClNO3/c1-12(2)17(21)20-16-5-3-4-14(10-16)18(22)23-11-13-6-8-15(19)9-7-13/h3-10,12H,11H2,1-2H3,(H,20,21)
InChIKeyKIXDHJUWOJJZEJ-UHFFFAOYSA-N
MW331.80 g/mol
LogP4.29
Rot. Bonds5

About (4-chlorophenyl)methyl 3-(2-methylpropanoylamino)benzoate

(4-chlorophenyl)methyl 3-(2-methylpropanoylamino)benzoate (PubChem CID 2462278) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 3-(2-methylpropanoylamino)benzoate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 3-(2-methylpropanoylamino)benzoate
PubChem CID2462278
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Name(4-chlorophenyl)methyl 3-(2-methylpropanoylamino)benzoate
SMILESCC(C)C(=O)Nc1cccc(C(=O)OCc2ccc(Cl)cc2)c1
InChIInChI=1S/C18H18ClNO3/c1-12(2)17(21)20-16-5-3-4-14(10-16)18(22)23-11-13-6-8-15(19)9-7-13/h3-10,12H,11H2,1-2H3,(H,20,21)
InChIKeyKIXDHJUWOJJZEJ-UHFFFAOYSA-N
XLogP4.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3,4-dichlorophenyl)methyl 3-(2-methylpropanoylamino)benzoate
CID 1306190
ethyl 3-(2-methylpropanoylamino)benzoate
CID 836905
(3-nitrophenyl)methyl 3-(2-methylpropanoylamino)benzoate
CID 965891
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 7750150
ethyl 3-[2-(4-chloro-2-methylphenoxy)propanoylamino]benzoate
CID 2788090
[3-(2-methylpropanoylamino)phenyl]methyl 2-methylpropanoate
CID 58730762
ethyl 3-[[(2S)-2-chloropropanoyl]amino]benzoate
CID 92660255
3-[[2-(4-chlorophenyl)acetyl]amino]-N-propan-2-ylbenzamide
CID 17197433
benzyl 3-[(3-amino-2-phenylpropanoyl)amino]benzoate
CID 57156076
methyl 3-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]benzoate
CID 2676529
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-acetamidobenzoate
CID 2582191
ethyl 3-[[(2R)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]benzoate
CID 99954695

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 3-(2-methylpropanoylamino)benzoate?
The IUPAC name of (4-chlorophenyl)methyl 3-(2-methylpropanoylamino)benzoate (CID 2462278) is (4-chlorophenyl)methyl 3-(2-methylpropanoylamino)benzoate.
What is the SMILES notation for (4-chlorophenyl)methyl 3-(2-methylpropanoylamino)benzoate?
The canonical SMILES for (4-chlorophenyl)methyl 3-(2-methylpropanoylamino)benzoate is CC(C)C(=O)Nc1cccc(C(=O)OCc2ccc(Cl)cc2)c1.
What is the InChIKey of (4-chlorophenyl)methyl 3-(2-methylpropanoylamino)benzoate?
The InChIKey is KIXDHJUWOJJZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3/c1-12(2)17(21)20-16-5-3-4-14(10-16)18(22)23-11-13-6-8-15(19)9-7-13/h3-10,12H,11H2,1-2H3,(H,20,21).
What are the key properties of (4-chlorophenyl)methyl 3-(2-methylpropanoylamino)benzoate?
(4-chlorophenyl)methyl 3-(2-methylpropanoylamino)benzoate has a molecular weight of 331.80 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 3-(2-methylpropanoylamino)benzoate is sourced from PubChem (CID 2462278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).