4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-methylbenzoic acid

C26H22FNO3 — CID 17059568

IUPAC4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NCc1c(OCc2ccccc2F)ccc2ccccc12
InChIInChI=1S/C26H22FNO3/c1-17-14-19(26(29)30)10-12-24(17)28-15-22-21-8-4-2-6-18(21)11-13-25(22)31-16-20-7-3-5-9-23(20)27/h2-14,28H,15-16H2,1H3,(H,29,30)
InChIKeyCXDHXEJTJBWSHH-UHFFFAOYSA-N
MW415.46 g/mol
LogP6.18
Rot. Bonds7

About 4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-methylbenzoic acid

4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-methylbenzoic acid (PubChem CID 17059568) has the molecular formula C26H22FNO3 and a molecular weight of 415.46 g/mol. Its IUPAC name is 4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-methylbenzoic acid
PubChem CID17059568
Molecular FormulaC26H22FNO3
Molecular Weight415.46 g/mol
Exact Mass415.16
IUPAC Name4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NCc1c(OCc2ccccc2F)ccc2ccccc12
InChIInChI=1S/C26H22FNO3/c1-17-14-19(26(29)30)10-12-24(17)28-15-22-21-8-4-2-6-18(21)11-13-25(22)31-16-20-7-3-5-9-23(20)27/h2-14,28H,15-16H2,1H3,(H,29,30)
InChIKeyCXDHXEJTJBWSHH-UHFFFAOYSA-N
XLogP6.18
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.46
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 66544243
3-[[2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid
CID 17059187
4-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid
CID 17059463
4-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid
CID 66544073
4-[(2-fluorophenyl)methoxy]-3,5-dimethylbenzoic acid
CID 28932941
(2S)-1-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]propan-2-ol
CID 7632508
4-[(2,3-difluorophenyl)methoxy]-3-methylbenzoic acid
CID 107674089
3-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylbenzoic acid
CID 66542534
4-methyl-3-[[2-[2-(4-methylanilino)-2-oxoethoxy]naphthalen-1-yl]methylamino]benzoic acid
CID 66539065
N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]propan-1-amine;hydrochloride
CID 17289991
4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 17059044
N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-2H-tetrazol-5-amine
CID 834196

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-methylbenzoic acid?
The IUPAC name of 4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-methylbenzoic acid (CID 17059568) is 4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-methylbenzoic acid?
The canonical SMILES for 4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1NCc1c(OCc2ccccc2F)ccc2ccccc12.
What is the InChIKey of 4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-methylbenzoic acid?
The InChIKey is CXDHXEJTJBWSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO3/c1-17-14-19(26(29)30)10-12-24(17)28-15-22-21-8-4-2-6-18(21)11-13-25(22)31-16-20-7-3-5-9-23(20)27/h2-14,28H,15-16H2,1H3,(H,29,30).
What are the key properties of 4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-methylbenzoic acid?
4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-methylbenzoic acid has a molecular weight of 415.46 g/mol, XLogP of 6.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-methylbenzoic acid is sourced from PubChem (CID 17059568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).