(3,4-dichlorophenyl)methyl 4-(2-amino-2-oxoethoxy)benzoate

C16H13Cl2NO4 — CID 18092678

IUPAC(3,4-dichlorophenyl)methyl 4-(2-amino-2-oxoethoxy)benzoate
SMILESNC(=O)COc1ccc(C(=O)OCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C16H13Cl2NO4/c17-13-6-1-10(7-14(13)18)8-23-16(21)11-2-4-12(5-3-11)22-9-15(19)20/h1-7H,8-9H2,(H2,19,20)
InChIKeyBQZJBLURCUMTOJ-UHFFFAOYSA-N
MW354.19 g/mol
LogP3.21
Rot. Bonds6

About (3,4-dichlorophenyl)methyl 4-(2-amino-2-oxoethoxy)benzoate

(3,4-dichlorophenyl)methyl 4-(2-amino-2-oxoethoxy)benzoate (PubChem CID 18092678) has the molecular formula C16H13Cl2NO4 and a molecular weight of 354.19 g/mol. Its IUPAC name is (3,4-dichlorophenyl)methyl 4-(2-amino-2-oxoethoxy)benzoate.

Molecular Properties

Compound Name(3,4-dichlorophenyl)methyl 4-(2-amino-2-oxoethoxy)benzoate
PubChem CID18092678
Molecular FormulaC16H13Cl2NO4
Molecular Weight354.19 g/mol
Exact Mass353.02
IUPAC Name(3,4-dichlorophenyl)methyl 4-(2-amino-2-oxoethoxy)benzoate
SMILESNC(=O)COc1ccc(C(=O)OCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C16H13Cl2NO4/c17-13-6-1-10(7-14(13)18)8-23-16(21)11-2-4-12(5-3-11)22-9-15(19)20/h1-7H,8-9H2,(H2,19,20)
InChIKeyBQZJBLURCUMTOJ-UHFFFAOYSA-N
XLogP3.21
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenoxy)-1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]ethanone
CID 2801382
4-[(3,4-dichlorophenyl)methoxy]benzoic acid
CID 2764449
[4-(2-amino-2-oxoethoxy)phenyl]methyl 4-[(4-oxidomorpholin-4-ium-4-yl)methyl]benzoate
CID 101008239
(4-chlorophenyl)methyl 3,4-dichlorobenzoate
CID 977859
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(4-chloro-3-methylphenoxy)methyl]benzoate
CID 19298404
(3,4-dichlorophenyl)methyl 4-(propanoylamino)benzoate
CID 1310557
(5-methyl-1,2-oxazol-3-yl)methyl 4-(2-amino-2-oxoethoxy)benzoate
CID 8679063
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[(4-bromophenoxy)methyl]benzoate
CID 126186853
(3,4-dichlorophenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841805
(3,4-dichlorophenyl)methyl 2,6-dichlorobenzoate
CID 2445979
2-(2-bromo-4-chlorophenoxy)ethyl 4-(2-amino-2-oxoethoxy)benzoate
CID 18092693
ethyl 4-[(3-chloro-4-fluorophenyl)methoxy]benzoate
CID 103037722

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)methyl 4-(2-amino-2-oxoethoxy)benzoate?
The IUPAC name of (3,4-dichlorophenyl)methyl 4-(2-amino-2-oxoethoxy)benzoate (CID 18092678) is (3,4-dichlorophenyl)methyl 4-(2-amino-2-oxoethoxy)benzoate.
What is the SMILES notation for (3,4-dichlorophenyl)methyl 4-(2-amino-2-oxoethoxy)benzoate?
The canonical SMILES for (3,4-dichlorophenyl)methyl 4-(2-amino-2-oxoethoxy)benzoate is NC(=O)COc1ccc(C(=O)OCc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of (3,4-dichlorophenyl)methyl 4-(2-amino-2-oxoethoxy)benzoate?
The InChIKey is BQZJBLURCUMTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO4/c17-13-6-1-10(7-14(13)18)8-23-16(21)11-2-4-12(5-3-11)22-9-15(19)20/h1-7H,8-9H2,(H2,19,20).
What are the key properties of (3,4-dichlorophenyl)methyl 4-(2-amino-2-oxoethoxy)benzoate?
(3,4-dichlorophenyl)methyl 4-(2-amino-2-oxoethoxy)benzoate has a molecular weight of 354.19 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)methyl 4-(2-amino-2-oxoethoxy)benzoate is sourced from PubChem (CID 18092678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).