3-[[3-(carboxymethyl)-7-fluoro-2-methylnaphthalen-1-yl]methyl]benzoic acid

C21H17FO4 — CID 140551756

IUPAC3-[[3-(carboxymethyl)-7-fluoro-2-methylnaphthalen-1-yl]methyl]benzoic acid
SMILESCc1c(CC(=O)O)cc2ccc(F)cc2c1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C21H17FO4/c1-12-16(10-20(23)24)9-14-5-6-17(22)11-19(14)18(12)8-13-3-2-4-15(7-13)21(25)26/h2-7,9,11H,8,10H2,1H3,(H,23,24)(H,25,26)
InChIKeyGVDMULGHYXBTFE-UHFFFAOYSA-N
MW352.36 g/mol
LogP4.20
Rot. Bonds5

About 3-[[3-(carboxymethyl)-7-fluoro-2-methylnaphthalen-1-yl]methyl]benzoic acid

3-[[3-(carboxymethyl)-7-fluoro-2-methylnaphthalen-1-yl]methyl]benzoic acid (PubChem CID 140551756) has the molecular formula C21H17FO4 and a molecular weight of 352.36 g/mol. Its IUPAC name is 3-[[3-(carboxymethyl)-7-fluoro-2-methylnaphthalen-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-(carboxymethyl)-7-fluoro-2-methylnaphthalen-1-yl]methyl]benzoic acid
PubChem CID140551756
Molecular FormulaC21H17FO4
Molecular Weight352.36 g/mol
Exact Mass352.11
IUPAC Name3-[[3-(carboxymethyl)-7-fluoro-2-methylnaphthalen-1-yl]methyl]benzoic acid
SMILESCc1c(CC(=O)O)cc2ccc(F)cc2c1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C21H17FO4/c1-12-16(10-20(23)24)9-14-5-6-17(22)11-19(14)18(12)8-13-3-2-4-15(7-13)21(25)26/h2-7,9,11H,8,10H2,1H3,(H,23,24)(H,25,26)
InChIKeyGVDMULGHYXBTFE-UHFFFAOYSA-N
XLogP4.20
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[6-fluoro-3-methyl-4-[(4-pyrimidin-5-ylphenyl)methyl]naphthalen-2-yl]acetic acid
CID 46205536
methyl 2-[6-fluoro-3-methyl-4-[(4-phenylmethoxyphenyl)methyl]naphthalen-2-yl]acetate
CID 59350813
3-[(2,3,5,6-tetramethylphenyl)methyl]benzoic acid
CID 116927130
methyl 2-[6-fluoro-3-methyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]naphthalen-2-yl]acetate
CID 59350850
methyl 2-[6-fluoro-3-methyl-4-[(4-methylsulfanylphenyl)methyl]naphthalen-2-yl]acetate
CID 143993118
2-[6-fluoro-3-methyl-4-[4-(3-methylphenyl)piperazine-1-carbonyl]naphthalen-2-yl]acetic acid
CID 59326709
3-[(2-fluorophenyl)methyl]benzoic acid
CID 86242879
3-fluoro-4-[(3-fluorophenyl)methyl]benzoic acid
CID 67973995
4-[(6-fluoro-2-methylquinolin-4-yl)methyl]benzoic acid
CID 170984795
3-[[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 42739166
4-[3-[(4-fluoro-2-methylphenyl)methyl]phenyl]-2,4-dioxobutanoic acid
CID 22613019
2-[6-fluoro-3-methyl-4-(4-phenylsulfanylpiperazine-1-carbonyl)naphthalen-2-yl]acetic acid
CID 143993130

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(carboxymethyl)-7-fluoro-2-methylnaphthalen-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[3-(carboxymethyl)-7-fluoro-2-methylnaphthalen-1-yl]methyl]benzoic acid (CID 140551756) is 3-[[3-(carboxymethyl)-7-fluoro-2-methylnaphthalen-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[3-(carboxymethyl)-7-fluoro-2-methylnaphthalen-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[3-(carboxymethyl)-7-fluoro-2-methylnaphthalen-1-yl]methyl]benzoic acid is Cc1c(CC(=O)O)cc2ccc(F)cc2c1Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[3-(carboxymethyl)-7-fluoro-2-methylnaphthalen-1-yl]methyl]benzoic acid?
The InChIKey is GVDMULGHYXBTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FO4/c1-12-16(10-20(23)24)9-14-5-6-17(22)11-19(14)18(12)8-13-3-2-4-15(7-13)21(25)26/h2-7,9,11H,8,10H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 3-[[3-(carboxymethyl)-7-fluoro-2-methylnaphthalen-1-yl]methyl]benzoic acid?
3-[[3-(carboxymethyl)-7-fluoro-2-methylnaphthalen-1-yl]methyl]benzoic acid has a molecular weight of 352.36 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(carboxymethyl)-7-fluoro-2-methylnaphthalen-1-yl]methyl]benzoic acid is sourced from PubChem (CID 140551756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).