(3,4-dichlorophenyl)methyl 4-(propanoylamino)benzoate

C17H15Cl2NO3 — CID 1310557

IUPAC(3,4-dichlorophenyl)methyl 4-(propanoylamino)benzoate
SMILESCCC(=O)Nc1ccc(C(=O)OCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C17H15Cl2NO3/c1-2-16(21)20-13-6-4-12(5-7-13)17(22)23-10-11-3-8-14(18)15(19)9-11/h3-9H,2,10H2,1H3,(H,20,21)
InChIKeyCEIUHFGPYVDSBV-UHFFFAOYSA-N
MW352.22 g/mol
LogP4.70
Rot. Bonds5

About (3,4-dichlorophenyl)methyl 4-(propanoylamino)benzoate

(3,4-dichlorophenyl)methyl 4-(propanoylamino)benzoate (PubChem CID 1310557) has the molecular formula C17H15Cl2NO3 and a molecular weight of 352.22 g/mol. Its IUPAC name is (3,4-dichlorophenyl)methyl 4-(propanoylamino)benzoate.

Molecular Properties

Compound Name(3,4-dichlorophenyl)methyl 4-(propanoylamino)benzoate
PubChem CID1310557
Molecular FormulaC17H15Cl2NO3
Molecular Weight352.22 g/mol
Exact Mass351.04
IUPAC Name(3,4-dichlorophenyl)methyl 4-(propanoylamino)benzoate
SMILESCCC(=O)Nc1ccc(C(=O)OCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C17H15Cl2NO3/c1-2-16(21)20-13-6-4-12(5-7-13)17(22)23-10-11-3-8-14(18)15(19)9-11/h3-9H,2,10H2,1H3,(H,20,21)
InChIKeyCEIUHFGPYVDSBV-UHFFFAOYSA-N
XLogP4.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.22
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(3,4-dichloroanilino)phenyl]propanamide
CID 112989591
(3,4-dichlorophenyl)methyl 4-(2-amino-2-oxoethoxy)benzoate
CID 18092678
(3,4-dichlorophenyl)methyl 3-(2-methylpropanoylamino)benzoate
CID 1306190
(4-propan-2-ylphenyl)methyl 4-acetamidobenzoate
CID 7957948
(4-chlorophenyl)methyl 3,4-dichlorobenzoate
CID 977859
N-[2-chloro-5-(propanoylamino)phenyl]-4-ethylbenzamide
CID 2995153
[2-(4-tert-butylanilino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 2535262
[2-(3,4-dichloroanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 2356788
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-chloro-3-sulfamoylbenzoate
CID 16568901
ethyl 4-[[3-(4-ethylanilino)-3-oxopropanoyl]amino]benzoate
CID 108954068
(3,4-dichlorophenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841805
ethyl 4-[[2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]acetyl]amino]benzoate
CID 126201587

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)methyl 4-(propanoylamino)benzoate?
The IUPAC name of (3,4-dichlorophenyl)methyl 4-(propanoylamino)benzoate (CID 1310557) is (3,4-dichlorophenyl)methyl 4-(propanoylamino)benzoate.
What is the SMILES notation for (3,4-dichlorophenyl)methyl 4-(propanoylamino)benzoate?
The canonical SMILES for (3,4-dichlorophenyl)methyl 4-(propanoylamino)benzoate is CCC(=O)Nc1ccc(C(=O)OCc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of (3,4-dichlorophenyl)methyl 4-(propanoylamino)benzoate?
The InChIKey is CEIUHFGPYVDSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2NO3/c1-2-16(21)20-13-6-4-12(5-7-13)17(22)23-10-11-3-8-14(18)15(19)9-11/h3-9H,2,10H2,1H3,(H,20,21).
What are the key properties of (3,4-dichlorophenyl)methyl 4-(propanoylamino)benzoate?
(3,4-dichlorophenyl)methyl 4-(propanoylamino)benzoate has a molecular weight of 352.22 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)methyl 4-(propanoylamino)benzoate is sourced from PubChem (CID 1310557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).