3-[3-cyclopentyloxy-N-[(2,6-difluorophenyl)methyl]-4-methoxyanilino]benzoic acid

C26H25F2NO4 — CID 10049563

IUPAC3-[3-cyclopentyloxy-N-[(2,6-difluorophenyl)methyl]-4-methoxyanilino]benzoic acid
SMILESCOc1ccc(N(Cc2c(F)cccc2F)c2cccc(C(=O)O)c2)cc1OC1CCCC1
InChIInChI=1S/C26H25F2NO4/c1-32-24-13-12-19(15-25(24)33-20-8-2-3-9-20)29(16-21-22(27)10-5-11-23(21)28)18-7-4-6-17(14-18)26(30)31/h4-7,10-15,20H,2-3,8-9,16H2,1H3,(H,30,31)
InChIKeyYJKRSUSXIRYJEJ-UHFFFAOYSA-N
MW453.49 g/mol
LogP6.33
Rot. Bonds8

About 3-[3-cyclopentyloxy-N-[(2,6-difluorophenyl)methyl]-4-methoxyanilino]benzoic acid

3-[3-cyclopentyloxy-N-[(2,6-difluorophenyl)methyl]-4-methoxyanilino]benzoic acid (PubChem CID 10049563) has the molecular formula C26H25F2NO4 and a molecular weight of 453.49 g/mol. Its IUPAC name is 3-[3-cyclopentyloxy-N-[(2,6-difluorophenyl)methyl]-4-methoxyanilino]benzoic acid.

Molecular Properties

Compound Name3-[3-cyclopentyloxy-N-[(2,6-difluorophenyl)methyl]-4-methoxyanilino]benzoic acid
PubChem CID10049563
Molecular FormulaC26H25F2NO4
Molecular Weight453.49 g/mol
Exact Mass453.18
IUPAC Name3-[3-cyclopentyloxy-N-[(2,6-difluorophenyl)methyl]-4-methoxyanilino]benzoic acid
SMILESCOc1ccc(N(Cc2c(F)cccc2F)c2cccc(C(=O)O)c2)cc1OC1CCCC1
InChIInChI=1S/C26H25F2NO4/c1-32-24-13-12-19(15-25(24)33-20-8-2-3-9-20)29(16-21-22(27)10-5-11-23(21)28)18-7-4-6-17(14-18)26(30)31/h4-7,10-15,20H,2-3,8-9,16H2,1H3,(H,30,31)
InChIKeyYJKRSUSXIRYJEJ-UHFFFAOYSA-N
XLogP6.33
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.49
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[N-[(3-aminophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid
CID 70235750
3-[N-[(2,6-difluorophenyl)methyl]-4-methoxy-3-propan-2-yloxyanilino]benzoic acid
CID 44602763
3-[N-[(3-cyanophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid
CID 59179032
3-[3-cyclopropyloxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid;3-[4-methoxy-3-propan-2-yloxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid
CID 68521092
tert-butyl 3-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 10457620
4-[3-cyclopentyloxy-N-[(3,5-dichloro-2-pyridinyl)methyl]-4-methoxyanilino]benzoic acid
CID 68952230
3-cyclopentyloxy-4-methoxy-N-phenyl-N-(pyrazin-2-ylmethyl)aniline
CID 22747608
3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylethenyl]benzoic acid
CID 54106348
benzamide;3-cyclopentyloxy-4-methoxybenzamide
CID 18691056
tert-butyl 4-[3-cyclohexyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 91138588
3-[3-(difluoromethoxy)-4-methoxy-N-(1,3-oxazol-5-ylmethyl)anilino]benzoic acid
CID 44603138
N-(3-chloro-4-fluorophenyl)-3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)aniline
CID 10224353

Frequently Asked Questions

What is the IUPAC name of 3-[3-cyclopentyloxy-N-[(2,6-difluorophenyl)methyl]-4-methoxyanilino]benzoic acid?
The IUPAC name of 3-[3-cyclopentyloxy-N-[(2,6-difluorophenyl)methyl]-4-methoxyanilino]benzoic acid (CID 10049563) is 3-[3-cyclopentyloxy-N-[(2,6-difluorophenyl)methyl]-4-methoxyanilino]benzoic acid.
What is the SMILES notation for 3-[3-cyclopentyloxy-N-[(2,6-difluorophenyl)methyl]-4-methoxyanilino]benzoic acid?
The canonical SMILES for 3-[3-cyclopentyloxy-N-[(2,6-difluorophenyl)methyl]-4-methoxyanilino]benzoic acid is COc1ccc(N(Cc2c(F)cccc2F)c2cccc(C(=O)O)c2)cc1OC1CCCC1.
What is the InChIKey of 3-[3-cyclopentyloxy-N-[(2,6-difluorophenyl)methyl]-4-methoxyanilino]benzoic acid?
The InChIKey is YJKRSUSXIRYJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2NO4/c1-32-24-13-12-19(15-25(24)33-20-8-2-3-9-20)29(16-21-22(27)10-5-11-23(21)28)18-7-4-6-17(14-18)26(30)31/h4-7,10-15,20H,2-3,8-9,16H2,1H3,(H,30,31).
What are the key properties of 3-[3-cyclopentyloxy-N-[(2,6-difluorophenyl)methyl]-4-methoxyanilino]benzoic acid?
3-[3-cyclopentyloxy-N-[(2,6-difluorophenyl)methyl]-4-methoxyanilino]benzoic acid has a molecular weight of 453.49 g/mol, XLogP of 6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-cyclopentyloxy-N-[(2,6-difluorophenyl)methyl]-4-methoxyanilino]benzoic acid is sourced from PubChem (CID 10049563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).