2-ethoxycarbonyl-6-(N-(2-methoxyphenyl)anilino)benzoic acid

C23H21NO5 — CID 69313643

IUPAC2-ethoxycarbonyl-6-(N-(2-methoxyphenyl)anilino)benzoic acid
SMILESCCOC(=O)c1cccc(N(c2ccccc2)c2ccccc2OC)c1C(=O)O
InChIInChI=1S/C23H21NO5/c1-3-29-23(27)17-12-9-14-19(21(17)22(25)26)24(16-10-5-4-6-11-16)18-13-7-8-15-20(18)28-2/h4-15H,3H2,1-2H3,(H,25,26)
InChIKeyCDYKNCXNSXHWAY-UHFFFAOYSA-N
MW391.42 g/mol
LogP5.04
Rot. Bonds7

About 2-ethoxycarbonyl-6-(N-(2-methoxyphenyl)anilino)benzoic acid

2-ethoxycarbonyl-6-(N-(2-methoxyphenyl)anilino)benzoic acid (PubChem CID 69313643) has the molecular formula C23H21NO5 and a molecular weight of 391.42 g/mol. Its IUPAC name is 2-ethoxycarbonyl-6-(N-(2-methoxyphenyl)anilino)benzoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-6-(N-(2-methoxyphenyl)anilino)benzoic acid
PubChem CID69313643
Molecular FormulaC23H21NO5
Molecular Weight391.42 g/mol
Exact Mass391.14
IUPAC Name2-ethoxycarbonyl-6-(N-(2-methoxyphenyl)anilino)benzoic acid
SMILESCCOC(=O)c1cccc(N(c2ccccc2)c2ccccc2OC)c1C(=O)O
InChIInChI=1S/C23H21NO5/c1-3-29-23(27)17-12-9-14-19(21(17)22(25)26)24(16-10-5-4-6-11-16)18-13-7-8-15-20(18)28-2/h4-15H,3H2,1-2H3,(H,25,26)
InChIKeyCDYKNCXNSXHWAY-UHFFFAOYSA-N
XLogP5.04
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.42
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-methoxy-2-propanoylbenzoate
CID 134642585
ethyl 2-ethoxy-3-methoxybenzoate
CID 82186199
1-O-ethyl 2-O-[(2-methoxyphenyl)methyl] benzene-1,2-dicarboxylate
CID 91719915
ethyl 2-(2-ethoxycarbonylphenoxy)benzoate
CID 142800670
ethyl 2-cyano-3-methoxybenzoate
CID 91882388
azane;ethyl 2-(dimethylamino)benzoate
CID 70426390
ethene;2-ethoxycarbonylbenzoic acid
CID 159652266
barium(2+);2-ethoxycarbonylbenzoic acid;hydride
CID 174858684
ethyl 2-(2,6-dimethoxyphenyl)-2-oxoacetate
CID 22560922
ethyl 2-chlorosulfonyl-3-methoxybenzoate
CID 18434753
2-(2-bromopropanoyl)-3-ethoxycarbonylbenzoic acid
CID 134640726
2-methoxy-6-(2-methoxyphenyl)benzoic acid
CID 22380946

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-6-(N-(2-methoxyphenyl)anilino)benzoic acid?
The IUPAC name of 2-ethoxycarbonyl-6-(N-(2-methoxyphenyl)anilino)benzoic acid (CID 69313643) is 2-ethoxycarbonyl-6-(N-(2-methoxyphenyl)anilino)benzoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-6-(N-(2-methoxyphenyl)anilino)benzoic acid?
The canonical SMILES for 2-ethoxycarbonyl-6-(N-(2-methoxyphenyl)anilino)benzoic acid is CCOC(=O)c1cccc(N(c2ccccc2)c2ccccc2OC)c1C(=O)O.
What is the InChIKey of 2-ethoxycarbonyl-6-(N-(2-methoxyphenyl)anilino)benzoic acid?
The InChIKey is CDYKNCXNSXHWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5/c1-3-29-23(27)17-12-9-14-19(21(17)22(25)26)24(16-10-5-4-6-11-16)18-13-7-8-15-20(18)28-2/h4-15H,3H2,1-2H3,(H,25,26).
What are the key properties of 2-ethoxycarbonyl-6-(N-(2-methoxyphenyl)anilino)benzoic acid?
2-ethoxycarbonyl-6-(N-(2-methoxyphenyl)anilino)benzoic acid has a molecular weight of 391.42 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-6-(N-(2-methoxyphenyl)anilino)benzoic acid is sourced from PubChem (CID 69313643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).