2-[2-(3-methoxyanilino)-2-oxoethoxy]-4-methylbenzoic acid

C17H17NO5 — CID 45418378

IUPAC2-[2-(3-methoxyanilino)-2-oxoethoxy]-4-methylbenzoic acid
SMILESCOc1cccc(NC(=O)COc2cc(C)ccc2C(=O)O)c1
InChIInChI=1S/C17H17NO5/c1-11-6-7-14(17(20)21)15(8-11)23-10-16(19)18-12-4-3-5-13(9-12)22-2/h3-9H,10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyGQOZSMJJWNZKCC-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.72
Rot. Bonds6

About 2-[2-(3-methoxyanilino)-2-oxoethoxy]-4-methylbenzoic acid

2-[2-(3-methoxyanilino)-2-oxoethoxy]-4-methylbenzoic acid (PubChem CID 45418378) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is 2-[2-(3-methoxyanilino)-2-oxoethoxy]-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[2-(3-methoxyanilino)-2-oxoethoxy]-4-methylbenzoic acid
PubChem CID45418378
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Name2-[2-(3-methoxyanilino)-2-oxoethoxy]-4-methylbenzoic acid
SMILESCOc1cccc(NC(=O)COc2cc(C)ccc2C(=O)O)c1
InChIInChI=1S/C17H17NO5/c1-11-6-7-14(17(20)21)15(8-11)23-10-16(19)18-12-4-3-5-13(9-12)22-2/h3-9H,10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyGQOZSMJJWNZKCC-UHFFFAOYSA-N
XLogP2.72
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-anilino-2-oxoethoxy)-4-methoxybenzoic acid
CID 45418219
2-(2-bromo-4-methylphenoxy)-N-(3-methoxyphenyl)acetamide
CID 1008619
4-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid
CID 45418777
2-(2,5-dimethylphenoxy)-N-[3-(2-phenoxyethoxy)phenyl]acetamide
CID 17123518
2-(3-methoxyphenoxy)-N-(3-methoxyphenyl)acetamide
CID 19204025
2-(2-acetylphenoxy)-N-(3-methoxyphenyl)acetamide
CID 7859310
3-[2-(3-methylanilino)-2-oxoethoxy]pyridine-4-carboxylic acid
CID 81439330
N-[3-(2-anilino-2-oxoethoxy)phenyl]-2-methoxy-5-methylbenzamide
CID 55901703
2-(2-bromophenoxy)-N-(3-methoxyphenyl)acetamide
CID 729437
4-methoxy-2-[2-(4-methoxycarbonylanilino)-2-oxoethoxy]benzoic acid
CID 45418346
3-(2,5-dimethylphenoxy)-N-(3-methoxyphenyl)propanamide
CID 26914656
[2-(3-methoxyanilino)-2-oxoethyl] 2-(4-methylphenoxy)acetate
CID 35778947

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methoxyanilino)-2-oxoethoxy]-4-methylbenzoic acid?
The IUPAC name of 2-[2-(3-methoxyanilino)-2-oxoethoxy]-4-methylbenzoic acid (CID 45418378) is 2-[2-(3-methoxyanilino)-2-oxoethoxy]-4-methylbenzoic acid.
What is the SMILES notation for 2-[2-(3-methoxyanilino)-2-oxoethoxy]-4-methylbenzoic acid?
The canonical SMILES for 2-[2-(3-methoxyanilino)-2-oxoethoxy]-4-methylbenzoic acid is COc1cccc(NC(=O)COc2cc(C)ccc2C(=O)O)c1.
What is the InChIKey of 2-[2-(3-methoxyanilino)-2-oxoethoxy]-4-methylbenzoic acid?
The InChIKey is GQOZSMJJWNZKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5/c1-11-6-7-14(17(20)21)15(8-11)23-10-16(19)18-12-4-3-5-13(9-12)22-2/h3-9H,10H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-[2-(3-methoxyanilino)-2-oxoethoxy]-4-methylbenzoic acid?
2-[2-(3-methoxyanilino)-2-oxoethoxy]-4-methylbenzoic acid has a molecular weight of 315.33 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methoxyanilino)-2-oxoethoxy]-4-methylbenzoic acid is sourced from PubChem (CID 45418378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).