(2,4-dichlorophenyl)methyl 3-amino-4-chlorobenzoate

C14H10Cl3NO2 — CID 16578139

IUPAC(2,4-dichlorophenyl)methyl 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OCc2ccc(Cl)cc2Cl)ccc1Cl
InChIInChI=1S/C14H10Cl3NO2/c15-10-3-1-9(12(17)6-10)7-20-14(19)8-2-4-11(16)13(18)5-8/h1-6H,7,18H2
InChIKeyYXXGXSZFXSMNDA-UHFFFAOYSA-N
MW330.60 g/mol
LogP4.59
Rot. Bonds3

About (2,4-dichlorophenyl)methyl 3-amino-4-chlorobenzoate

(2,4-dichlorophenyl)methyl 3-amino-4-chlorobenzoate (PubChem CID 16578139) has the molecular formula C14H10Cl3NO2 and a molecular weight of 330.60 g/mol. Its IUPAC name is (2,4-dichlorophenyl)methyl 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name(2,4-dichlorophenyl)methyl 3-amino-4-chlorobenzoate
PubChem CID16578139
Molecular FormulaC14H10Cl3NO2
Molecular Weight330.60 g/mol
Exact Mass328.98
IUPAC Name(2,4-dichlorophenyl)methyl 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OCc2ccc(Cl)cc2Cl)ccc1Cl
InChIInChI=1S/C14H10Cl3NO2/c15-10-3-1-9(12(17)6-10)7-20-14(19)8-2-4-11(16)13(18)5-8/h1-6H,7,18H2
InChIKeyYXXGXSZFXSMNDA-UHFFFAOYSA-N
XLogP4.59
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.60
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-chloro-2-fluorophenyl)methyl 3-amino-4-chlorobenzoate
CID 103049371
(2,4-dichlorophenyl)methyl 4-iodobenzoate
CID 2387646
(2-chloro-3-fluorophenyl)methyl 3-amino-4-chlorobenzoate
CID 115984089
(2-chlorophenyl)methyl 3-amino-4-fluorobenzoate
CID 61277657
(2,4-dichlorophenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 3477429
[3-[(3-amino-4-chlorobenzoyl)oxymethyl]phenyl]methyl 3-amino-4-chlorobenzoate
CID 16578140
(2-bromo-5-fluorophenyl)methyl 3-amino-4-chlorobenzoate
CID 63450673
(3,5-dimethylphenyl)methyl 3-amino-4-chlorobenzoate
CID 60644644
3-amino-4-[(2,4-dichlorophenyl)methoxy]benzoic acid
CID 43379751
(4-carbamoyl-2-chlorophenyl)methyl 4-aminobenzoate
CID 102669562
(2-chloro-4-cyanophenyl)methyl 3-amino-4-bromobenzoate
CID 102669563
(2,4-dichlorophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
CID 2078973

Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl)methyl 3-amino-4-chlorobenzoate?
The IUPAC name of (2,4-dichlorophenyl)methyl 3-amino-4-chlorobenzoate (CID 16578139) is (2,4-dichlorophenyl)methyl 3-amino-4-chlorobenzoate.
What is the SMILES notation for (2,4-dichlorophenyl)methyl 3-amino-4-chlorobenzoate?
The canonical SMILES for (2,4-dichlorophenyl)methyl 3-amino-4-chlorobenzoate is Nc1cc(C(=O)OCc2ccc(Cl)cc2Cl)ccc1Cl.
What is the InChIKey of (2,4-dichlorophenyl)methyl 3-amino-4-chlorobenzoate?
The InChIKey is YXXGXSZFXSMNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl3NO2/c15-10-3-1-9(12(17)6-10)7-20-14(19)8-2-4-11(16)13(18)5-8/h1-6H,7,18H2.
What are the key properties of (2,4-dichlorophenyl)methyl 3-amino-4-chlorobenzoate?
(2,4-dichlorophenyl)methyl 3-amino-4-chlorobenzoate has a molecular weight of 330.60 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl)methyl 3-amino-4-chlorobenzoate is sourced from PubChem (CID 16578139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).