(4-chlorophenyl)methyl 3,4-dichlorobenzoate

C14H9Cl3O2 — CID 977859

IUPAC(4-chlorophenyl)methyl 3,4-dichlorobenzoate
SMILESO=C(OCc1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H9Cl3O2/c15-11-4-1-9(2-5-11)8-19-14(18)10-3-6-12(16)13(17)7-10/h1-7H,8H2
InChIKeyUVBBPVAGRWJFNR-UHFFFAOYSA-N
MW315.58 g/mol
LogP5.00
Rot. Bonds3

About (4-chlorophenyl)methyl 3,4-dichlorobenzoate

(4-chlorophenyl)methyl 3,4-dichlorobenzoate (PubChem CID 977859) has the molecular formula C14H9Cl3O2 and a molecular weight of 315.58 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 3,4-dichlorobenzoate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 3,4-dichlorobenzoate
PubChem CID977859
Molecular FormulaC14H9Cl3O2
Molecular Weight315.58 g/mol
Exact Mass313.97
IUPAC Name(4-chlorophenyl)methyl 3,4-dichlorobenzoate
SMILESO=C(OCc1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H9Cl3O2/c15-11-4-1-9(2-5-11)8-19-14(18)10-3-6-12(16)13(17)7-10/h1-7H,8H2
InChIKeyUVBBPVAGRWJFNR-UHFFFAOYSA-N
XLogP5.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.58
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-chlorophenyl)methyl 4-amino-3-chlorobenzoate
CID 64687569
(4-chlorophenyl)methyl 2,3-dimethylquinoxaline-6-carboxylate
CID 6459752
(4-chlorophenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 2556848
(3,4-dichlorophenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841805
(4-chlorophenyl)methyl 2,4-dichlorobenzoate
CID 962047
(4-chlorophenyl)methyl 4-cyanobenzoate
CID 2592542
(4-chlorophenyl)methyl 4-(trifluoromethyl)benzoate
CID 599354
benzyl 3-chloro-4-hydroxybenzoate
CID 54290465
(4-chlorophenyl)methyl 4-(2-hydroxyethylamino)benzoate
CID 63221701
(4-chlorophenyl)methyl 4-(methylsulfonylmethyl)benzoate
CID 7753128
2-oxopropyl 3,4-dichlorobenzoate
CID 954374
(3,4-dichlorophenyl)methyl 4-(2-amino-2-oxoethoxy)benzoate
CID 18092678

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 3,4-dichlorobenzoate?
The IUPAC name of (4-chlorophenyl)methyl 3,4-dichlorobenzoate (CID 977859) is (4-chlorophenyl)methyl 3,4-dichlorobenzoate.
What is the SMILES notation for (4-chlorophenyl)methyl 3,4-dichlorobenzoate?
The canonical SMILES for (4-chlorophenyl)methyl 3,4-dichlorobenzoate is O=C(OCc1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (4-chlorophenyl)methyl 3,4-dichlorobenzoate?
The InChIKey is UVBBPVAGRWJFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl3O2/c15-11-4-1-9(2-5-11)8-19-14(18)10-3-6-12(16)13(17)7-10/h1-7H,8H2.
What are the key properties of (4-chlorophenyl)methyl 3,4-dichlorobenzoate?
(4-chlorophenyl)methyl 3,4-dichlorobenzoate has a molecular weight of 315.58 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 3,4-dichlorobenzoate is sourced from PubChem (CID 977859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).