(3-chlorophenyl)methyl 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate

C17H15Cl2NO5 — CID 55496698

IUPAC(3-chlorophenyl)methyl 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate
SMILESCOc1cc(C(=O)OCc2cccc(Cl)c2)cc(Cl)c1OCC(N)=O
InChIInChI=1S/C17H15Cl2NO5/c1-23-14-7-11(6-13(19)16(14)24-9-15(20)21)17(22)25-8-10-3-2-4-12(18)5-10/h2-7H,8-9H2,1H3,(H2,20,21)
InChIKeyKHNQYNURGJXOMO-UHFFFAOYSA-N
MW384.22 g/mol
LogP3.22
Rot. Bonds7

About (3-chlorophenyl)methyl 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate

(3-chlorophenyl)methyl 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate (PubChem CID 55496698) has the molecular formula C17H15Cl2NO5 and a molecular weight of 384.22 g/mol. Its IUPAC name is (3-chlorophenyl)methyl 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate.

Molecular Properties

Compound Name(3-chlorophenyl)methyl 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate
PubChem CID55496698
Molecular FormulaC17H15Cl2NO5
Molecular Weight384.22 g/mol
Exact Mass383.03
IUPAC Name(3-chlorophenyl)methyl 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate
SMILESCOc1cc(C(=O)OCc2cccc(Cl)c2)cc(Cl)c1OCC(N)=O
InChIInChI=1S/C17H15Cl2NO5/c1-23-14-7-11(6-13(19)16(14)24-9-15(20)21)17(22)25-8-10-3-2-4-12(18)5-10/h2-7H,8-9H2,1H3,(H2,20,21)
InChIKeyKHNQYNURGJXOMO-UHFFFAOYSA-N
XLogP3.22
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.22
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-chlorophenyl) 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate
CID 24590765
prop-2-ynyl 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate
CID 47139600
(3,4,5-trimethoxyphenyl)methyl 3-chlorobenzoate
CID 18150581
4-(2-amino-2-oxoethoxy)-3-chloro-N-[1-(3-chlorophenyl)propyl]-5-methoxybenzamide
CID 55582198
4-[(3-chlorophenyl)methoxy]-3,5-dimethoxybenzoic acid
CID 59303396
(3-chlorophenyl)methyl 3-methoxybenzoate
CID 91715053
4-(2-amino-2-oxoethoxy)-3-chloro-N-[(3-fluorophenyl)methyl]-5-methoxy-N-methylbenzamide
CID 18136436
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate
CID 42143260
2-[4-[(benzylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide
CID 4721633
(3-chlorophenyl)methyl 2-[(3-chlorophenyl)methoxy]-4,6-dimethoxybenzoate
CID 162354080
argon;(3-chlorophenyl)methyl benzoate
CID 174492322
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate
CID 27110882

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate?
The IUPAC name of (3-chlorophenyl)methyl 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate (CID 55496698) is (3-chlorophenyl)methyl 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate.
What is the SMILES notation for (3-chlorophenyl)methyl 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate?
The canonical SMILES for (3-chlorophenyl)methyl 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate is COc1cc(C(=O)OCc2cccc(Cl)c2)cc(Cl)c1OCC(N)=O.
What is the InChIKey of (3-chlorophenyl)methyl 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate?
The InChIKey is KHNQYNURGJXOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2NO5/c1-23-14-7-11(6-13(19)16(14)24-9-15(20)21)17(22)25-8-10-3-2-4-12(18)5-10/h2-7H,8-9H2,1H3,(H2,20,21).
What are the key properties of (3-chlorophenyl)methyl 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate?
(3-chlorophenyl)methyl 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate has a molecular weight of 384.22 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate is sourced from PubChem (CID 55496698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).