5-[(2,3-dimethoxyphenyl)methyl-[(2-fluorophenyl)methyl]amino]-2-methoxybenzoic acid

C24H24FNO5 — CID 10387690

IUPAC5-[(2,3-dimethoxyphenyl)methyl-[(2-fluorophenyl)methyl]amino]-2-methoxybenzoic acid
SMILESCOc1ccc(N(Cc2ccccc2F)Cc2cccc(OC)c2OC)cc1C(=O)O
InChIInChI=1S/C24H24FNO5/c1-29-21-12-11-18(13-19(21)24(27)28)26(14-16-7-4-5-9-20(16)25)15-17-8-6-10-22(30-2)23(17)31-3/h4-13H,14-15H2,1-3H3,(H,27,28)
InChIKeySACXADYDGGEDDB-UHFFFAOYSA-N
MW425.46 g/mol
LogP4.76
Rot. Bonds9

About 5-[(2,3-dimethoxyphenyl)methyl-[(2-fluorophenyl)methyl]amino]-2-methoxybenzoic acid

5-[(2,3-dimethoxyphenyl)methyl-[(2-fluorophenyl)methyl]amino]-2-methoxybenzoic acid (PubChem CID 10387690) has the molecular formula C24H24FNO5 and a molecular weight of 425.46 g/mol. Its IUPAC name is 5-[(2,3-dimethoxyphenyl)methyl-[(2-fluorophenyl)methyl]amino]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[(2,3-dimethoxyphenyl)methyl-[(2-fluorophenyl)methyl]amino]-2-methoxybenzoic acid
PubChem CID10387690
Molecular FormulaC24H24FNO5
Molecular Weight425.46 g/mol
Exact Mass425.16
IUPAC Name5-[(2,3-dimethoxyphenyl)methyl-[(2-fluorophenyl)methyl]amino]-2-methoxybenzoic acid
SMILESCOc1ccc(N(Cc2ccccc2F)Cc2cccc(OC)c2OC)cc1C(=O)O
InChIInChI=1S/C24H24FNO5/c1-29-21-12-11-18(13-19(21)24(27)28)26(14-16-7-4-5-9-20(16)25)15-17-8-6-10-22(30-2)23(17)31-3/h4-13H,14-15H2,1-3H3,(H,27,28)
InChIKeySACXADYDGGEDDB-UHFFFAOYSA-N
XLogP4.76
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-[(2,3-dimethoxyphenyl)methyl-[(2-methoxyphenyl)methyl]amino]benzoic acid
CID 10250817
2-amino-5-[(2-fluorophenyl)methyl-methylamino]benzoic acid
CID 61413060
5-chloro-2-[2-[(2,3-dimethoxyphenyl)methyl-(2-phenylethyl)amino]-2-oxoethoxy]benzoic acid
CID 110077002
4-bromo-N-[(2,3-dimethoxyphenyl)methyl]-2-fluoro-N-methylbenzamide
CID 18112121
2-bromo-N-[(2,3-dimethoxyphenyl)methyl]-5-fluoro-N-methylbenzamide
CID 18112106
N-[(2-fluorophenyl)methyl]-2,3-dimethoxybenzamide
CID 17068329
N-[(2-fluorophenyl)methyl]-3,4,5-trimethoxy-N-methylbenzamide
CID 4780408
N-[(2-fluorophenyl)methyl]-2-hydroxy-3-methoxy-N-methylbenzamide
CID 60628184
5-(N-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]anilino)-2-methoxybenzoic acid
CID 126498993
2-[2-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-2-oxoethoxy]-5-bromo-3-methoxybenzoic acid
CID 110160983
1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine
CID 770198
3-bromo-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbenzamide
CID 7718898

Frequently Asked Questions

What is the IUPAC name of 5-[(2,3-dimethoxyphenyl)methyl-[(2-fluorophenyl)methyl]amino]-2-methoxybenzoic acid?
The IUPAC name of 5-[(2,3-dimethoxyphenyl)methyl-[(2-fluorophenyl)methyl]amino]-2-methoxybenzoic acid (CID 10387690) is 5-[(2,3-dimethoxyphenyl)methyl-[(2-fluorophenyl)methyl]amino]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[(2,3-dimethoxyphenyl)methyl-[(2-fluorophenyl)methyl]amino]-2-methoxybenzoic acid?
The canonical SMILES for 5-[(2,3-dimethoxyphenyl)methyl-[(2-fluorophenyl)methyl]amino]-2-methoxybenzoic acid is COc1ccc(N(Cc2ccccc2F)Cc2cccc(OC)c2OC)cc1C(=O)O.
What is the InChIKey of 5-[(2,3-dimethoxyphenyl)methyl-[(2-fluorophenyl)methyl]amino]-2-methoxybenzoic acid?
The InChIKey is SACXADYDGGEDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FNO5/c1-29-21-12-11-18(13-19(21)24(27)28)26(14-16-7-4-5-9-20(16)25)15-17-8-6-10-22(30-2)23(17)31-3/h4-13H,14-15H2,1-3H3,(H,27,28).
What are the key properties of 5-[(2,3-dimethoxyphenyl)methyl-[(2-fluorophenyl)methyl]amino]-2-methoxybenzoic acid?
5-[(2,3-dimethoxyphenyl)methyl-[(2-fluorophenyl)methyl]amino]-2-methoxybenzoic acid has a molecular weight of 425.46 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3-dimethoxyphenyl)methyl-[(2-fluorophenyl)methyl]amino]-2-methoxybenzoic acid is sourced from PubChem (CID 10387690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).