2-(naphthalen-2-ylamino)-5-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid

C31H22F3NO3 — CID 145174974

IUPAC2-(naphthalen-2-ylamino)-5-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2ccccc2COc2cccc(C(F)(F)F)c2)ccc1Nc1ccc2ccccc2c1
InChIInChI=1S/C31H22F3NO3/c32-31(33,34)24-9-5-10-26(18-24)38-19-23-8-3-4-11-27(23)22-13-15-29(28(17-22)30(36)37)35-25-14-12-20-6-1-2-7-21(20)16-25/h1-18,35H,19H2,(H,36,37)
InChIKeyUGOQVMHXBHNKHF-UHFFFAOYSA-N
MW513.52 g/mol
LogP8.55
Rot. Bonds7

About 2-(naphthalen-2-ylamino)-5-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid

2-(naphthalen-2-ylamino)-5-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid (PubChem CID 145174974) has the molecular formula C31H22F3NO3 and a molecular weight of 513.52 g/mol. Its IUPAC name is 2-(naphthalen-2-ylamino)-5-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-(naphthalen-2-ylamino)-5-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid
PubChem CID145174974
Molecular FormulaC31H22F3NO3
Molecular Weight513.52 g/mol
Exact Mass513.16
IUPAC Name2-(naphthalen-2-ylamino)-5-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2ccccc2COc2cccc(C(F)(F)F)c2)ccc1Nc1ccc2ccccc2c1
InChIInChI=1S/C31H22F3NO3/c32-31(33,34)24-9-5-10-26(18-24)38-19-23-8-3-4-11-27(23)22-13-15-29(28(17-22)30(36)37)35-25-14-12-20-6-1-2-7-21(20)16-25/h1-18,35H,19H2,(H,36,37)
InChIKeyUGOQVMHXBHNKHF-UHFFFAOYSA-N
XLogP8.55
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.52
LogP ≤ 58.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-carboxy-4-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]phenolate
CID 172637981
2-(4-phenoxyanilino)-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid
CID 122641984
2-[4-(4-fluorophenoxy)anilino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid
CID 122641910
2-[[3-(trifluoromethyl)phenoxy]methyl]phenol
CID 117221120
N-[3-(naphthalen-1-ylmethoxy)phenyl]-3-(trifluoromethyl)benzamide
CID 142157476
2-(3-phenylmethoxyphenyl)-4-(trifluoromethyl)benzoic acid
CID 172648598
2-hydroxy-5-methyl-3-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 11723882
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate
CID 8912726
3-methyl-4-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 117219656
methyl (2Z)-2-methoxyimino-2-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]acetate
CID 5472357
5-[4-[[3-(fluoromethyl)phenoxy]methyl]phenyl]-2-(naphthalen-2-ylsulfonylamino)benzoic acid
CID 122634034
2-phenoxy-N-[4-[3-(trifluoromethyl)anilino]phenyl]acetamide
CID 112988067

Frequently Asked Questions

What is the IUPAC name of 2-(naphthalen-2-ylamino)-5-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid?
The IUPAC name of 2-(naphthalen-2-ylamino)-5-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid (CID 145174974) is 2-(naphthalen-2-ylamino)-5-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-(naphthalen-2-ylamino)-5-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-(naphthalen-2-ylamino)-5-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid is O=C(O)c1cc(-c2ccccc2COc2cccc(C(F)(F)F)c2)ccc1Nc1ccc2ccccc2c1.
What is the InChIKey of 2-(naphthalen-2-ylamino)-5-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid?
The InChIKey is UGOQVMHXBHNKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F3NO3/c32-31(33,34)24-9-5-10-26(18-24)38-19-23-8-3-4-11-27(23)22-13-15-29(28(17-22)30(36)37)35-25-14-12-20-6-1-2-7-21(20)16-25/h1-18,35H,19H2,(H,36,37).
What are the key properties of 2-(naphthalen-2-ylamino)-5-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid?
2-(naphthalen-2-ylamino)-5-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid has a molecular weight of 513.52 g/mol, XLogP of 8.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(naphthalen-2-ylamino)-5-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid is sourced from PubChem (CID 145174974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).