4-[3-carboxy-5-[2-(methylamino)-2-oxoethoxy]phenyl]-2-phenylmethoxybenzoic acid

C24H21NO7 — CID 169492860

IUPAC4-[3-carboxy-5-[2-(methylamino)-2-oxoethoxy]phenyl]-2-phenylmethoxybenzoic acid
SMILESCNC(=O)COc1cc(C(=O)O)cc(-c2ccc(C(=O)O)c(OCc3ccccc3)c2)c1
InChIInChI=1S/C24H21NO7/c1-25-22(26)14-31-19-10-17(9-18(11-19)23(27)28)16-7-8-20(24(29)30)21(12-16)32-13-15-5-3-2-4-6-15/h2-12H,13-14H2,1H3,(H,25,26)(H,27,28)(H,29,30)
InChIKeyMQPAJUHCROZLSV-UHFFFAOYSA-N
MW435.43 g/mol
LogP3.45
Rot. Bonds9

About 4-[3-carboxy-5-[2-(methylamino)-2-oxoethoxy]phenyl]-2-phenylmethoxybenzoic acid

4-[3-carboxy-5-[2-(methylamino)-2-oxoethoxy]phenyl]-2-phenylmethoxybenzoic acid (PubChem CID 169492860) has the molecular formula C24H21NO7 and a molecular weight of 435.43 g/mol. Its IUPAC name is 4-[3-carboxy-5-[2-(methylamino)-2-oxoethoxy]phenyl]-2-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name4-[3-carboxy-5-[2-(methylamino)-2-oxoethoxy]phenyl]-2-phenylmethoxybenzoic acid
PubChem CID169492860
Molecular FormulaC24H21NO7
Molecular Weight435.43 g/mol
Exact Mass435.13
IUPAC Name4-[3-carboxy-5-[2-(methylamino)-2-oxoethoxy]phenyl]-2-phenylmethoxybenzoic acid
SMILESCNC(=O)COc1cc(C(=O)O)cc(-c2ccc(C(=O)O)c(OCc3ccccc3)c2)c1
InChIInChI=1S/C24H21NO7/c1-25-22(26)14-31-19-10-17(9-18(11-19)23(27)28)16-7-8-20(24(29)30)21(12-16)32-13-15-5-3-2-4-6-15/h2-12H,13-14H2,1H3,(H,25,26)(H,27,28)(H,29,30)
InChIKeyMQPAJUHCROZLSV-UHFFFAOYSA-N
XLogP3.45
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[3-carboxy-5-[2-(methylamino)-2-oxoethoxy]phenyl]-2-phenylmethoxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(methylamino)-2-oxoethoxy]naphthalene-2-carboxylic acid
CID 18069619
2-phenylmethoxy-4-pyridin-3-ylbenzoic acid
CID 66989978
[2-(methylamino)-2-oxoethyl] 4-phenylmethoxybenzoate
CID 7264093
4-ethoxycarbonyl-2-phenylmethoxybenzoic acid
CID 175330974
2-fluoro-4-(3-fluoro-4-phenylmethoxyphenyl)benzoic acid
CID 72704684
2-phenylmethoxy-5-(3,4,5-trifluorophenyl)benzoic acid
CID 172650688
ethane;4-phenylmethoxyphthalic acid
CID 90802135
3-(2-methoxyethoxy)-5-phenylmethoxybenzoic acid
CID 21250893
ethane;3-fluoro-5-phenylmethoxybenzoic acid
CID 144722944
4-(3-carboxy-5-hydroxyphenyl)-2-methoxybenzoic acid
CID 170646989
2-(2-methylpropoxy)-4-phenylmethoxybenzoic acid
CID 10709345
methyl 4-(4-ethynylphenyl)-2-phenylmethoxybenzoate
CID 171662673

Frequently Asked Questions

What is the IUPAC name of 4-[3-carboxy-5-[2-(methylamino)-2-oxoethoxy]phenyl]-2-phenylmethoxybenzoic acid?
The IUPAC name of 4-[3-carboxy-5-[2-(methylamino)-2-oxoethoxy]phenyl]-2-phenylmethoxybenzoic acid (CID 169492860) is 4-[3-carboxy-5-[2-(methylamino)-2-oxoethoxy]phenyl]-2-phenylmethoxybenzoic acid.
What is the SMILES notation for 4-[3-carboxy-5-[2-(methylamino)-2-oxoethoxy]phenyl]-2-phenylmethoxybenzoic acid?
The canonical SMILES for 4-[3-carboxy-5-[2-(methylamino)-2-oxoethoxy]phenyl]-2-phenylmethoxybenzoic acid is CNC(=O)COc1cc(C(=O)O)cc(-c2ccc(C(=O)O)c(OCc3ccccc3)c2)c1.
What is the InChIKey of 4-[3-carboxy-5-[2-(methylamino)-2-oxoethoxy]phenyl]-2-phenylmethoxybenzoic acid?
The InChIKey is MQPAJUHCROZLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO7/c1-25-22(26)14-31-19-10-17(9-18(11-19)23(27)28)16-7-8-20(24(29)30)21(12-16)32-13-15-5-3-2-4-6-15/h2-12H,13-14H2,1H3,(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 4-[3-carboxy-5-[2-(methylamino)-2-oxoethoxy]phenyl]-2-phenylmethoxybenzoic acid?
4-[3-carboxy-5-[2-(methylamino)-2-oxoethoxy]phenyl]-2-phenylmethoxybenzoic acid has a molecular weight of 435.43 g/mol, XLogP of 3.45, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-carboxy-5-[2-(methylamino)-2-oxoethoxy]phenyl]-2-phenylmethoxybenzoic acid is sourced from PubChem (CID 169492860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).