3-chloro-4-[2-(3-methylanilino)-2-oxoethoxy]benzoate

C16H13ClNO4- — CID 8707262

IUPAC3-chloro-4-[2-(3-methylanilino)-2-oxoethoxy]benzoate
SMILESCc1cccc(NC(=O)COc2ccc(C(=O)[O-])cc2Cl)c1
InChIInChI=1S/C16H14ClNO4/c1-10-3-2-4-12(7-10)18-15(19)9-22-14-6-5-11(16(20)21)8-13(14)17/h2-8H,9H2,1H3,(H,18,19)(H,20,21)/p-1
InChIKeyYUPSDIDJYBAVPQ-UHFFFAOYSA-M
MW318.74 g/mol
LogP2.03
Rot. Bonds5

About 3-chloro-4-[2-(3-methylanilino)-2-oxoethoxy]benzoate

3-chloro-4-[2-(3-methylanilino)-2-oxoethoxy]benzoate (PubChem CID 8707262) has the molecular formula C16H13ClNO4- and a molecular weight of 318.74 g/mol. Its IUPAC name is 3-chloro-4-[2-(3-methylanilino)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Name3-chloro-4-[2-(3-methylanilino)-2-oxoethoxy]benzoate
PubChem CID8707262
Molecular FormulaC16H13ClNO4-
Molecular Weight318.74 g/mol
Exact Mass318.05
IUPAC Name3-chloro-4-[2-(3-methylanilino)-2-oxoethoxy]benzoate
SMILESCc1cccc(NC(=O)COc2ccc(C(=O)[O-])cc2Cl)c1
InChIInChI=1S/C16H14ClNO4/c1-10-3-2-4-12(7-10)18-15(19)9-22-14-6-5-11(16(20)21)8-13(14)17/h2-8H,9H2,1H3,(H,18,19)(H,20,21)/p-1
InChIKeyYUPSDIDJYBAVPQ-UHFFFAOYSA-M
XLogP2.03
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.74
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chloro-4-methylphenoxy)-N-(3-chlorophenyl)acetamide
CID 161150821
3-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N-(3-methylphenyl)benzamide
CID 11839533
3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid
CID 8707266
2-(2-amino-4-chlorophenoxy)-N-(3-methylphenyl)acetamide
CID 24695483
5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid
CID 8707257
3-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-(3-methylphenyl)benzamide
CID 26164499
2-(2-methylphenoxy)-N-(3-methylphenyl)acetamide
CID 747103
2-(2-amino-4-methylphenoxy)-N-(3-chlorophenyl)acetamide
CID 61313800
N-(3-methylphenyl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 682181
4-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid
CID 45418777
2-(4-bromo-2-formylphenoxy)-N-(3-methylphenyl)acetamide
CID 975229
3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-N-(3-methylphenyl)benzamide
CID 26164583

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(3-methylanilino)-2-oxoethoxy]benzoate?
The IUPAC name of 3-chloro-4-[2-(3-methylanilino)-2-oxoethoxy]benzoate (CID 8707262) is 3-chloro-4-[2-(3-methylanilino)-2-oxoethoxy]benzoate.
What is the SMILES notation for 3-chloro-4-[2-(3-methylanilino)-2-oxoethoxy]benzoate?
The canonical SMILES for 3-chloro-4-[2-(3-methylanilino)-2-oxoethoxy]benzoate is Cc1cccc(NC(=O)COc2ccc(C(=O)[O-])cc2Cl)c1.
What is the InChIKey of 3-chloro-4-[2-(3-methylanilino)-2-oxoethoxy]benzoate?
The InChIKey is YUPSDIDJYBAVPQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14ClNO4/c1-10-3-2-4-12(7-10)18-15(19)9-22-14-6-5-11(16(20)21)8-13(14)17/h2-8H,9H2,1H3,(H,18,19)(H,20,21)/p-1.
What are the key properties of 3-chloro-4-[2-(3-methylanilino)-2-oxoethoxy]benzoate?
3-chloro-4-[2-(3-methylanilino)-2-oxoethoxy]benzoate has a molecular weight of 318.74 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(3-methylanilino)-2-oxoethoxy]benzoate is sourced from PubChem (CID 8707262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).