4-[(1-methylcyclobutyl)-[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzoic acid

C25H25NO3 — CID 141138739

IUPAC4-[(1-methylcyclobutyl)-[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzoic acid
SMILESCC1(C(c2ccc(OCc3ccccn3)cc2)c2ccc(C(=O)O)cc2)CCC1
InChIInChI=1S/C25H25NO3/c1-25(14-4-15-25)23(18-6-8-20(9-7-18)24(27)28)19-10-12-22(13-11-19)29-17-21-5-2-3-16-26-21/h2-3,5-13,16,23H,4,14-15,17H2,1H3,(H,27,28)
InChIKeyDHPCUTHOFGANRA-UHFFFAOYSA-N
MW387.48 g/mol
LogP5.68
Rot. Bonds7

About 4-[(1-methylcyclobutyl)-[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzoic acid

4-[(1-methylcyclobutyl)-[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzoic acid (PubChem CID 141138739) has the molecular formula C25H25NO3 and a molecular weight of 387.48 g/mol. Its IUPAC name is 4-[(1-methylcyclobutyl)-[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(1-methylcyclobutyl)-[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzoic acid
PubChem CID141138739
Molecular FormulaC25H25NO3
Molecular Weight387.48 g/mol
Exact Mass387.18
IUPAC Name4-[(1-methylcyclobutyl)-[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzoic acid
SMILESCC1(C(c2ccc(OCc3ccccn3)cc2)c2ccc(C(=O)O)cc2)CCC1
InChIInChI=1S/C25H25NO3/c1-25(14-4-15-25)23(18-6-8-20(9-7-18)24(27)28)19-10-12-22(13-11-19)29-17-21-5-2-3-16-26-21/h2-3,5-13,16,23H,4,14-15,17H2,1H3,(H,27,28)
InChIKeyDHPCUTHOFGANRA-UHFFFAOYSA-N
XLogP5.68
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.48
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[(1-methylcyclobutyl)-[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzoate
CID 59026741
4-[1-[4-(pyridin-2-ylmethoxy)phenyl]cyclopentyl]benzoic acid
CID 66864364
2-[[4-[(1-methylcyclobutyl)-[4-(4-methyl-1,3-dioxetan-2-yl)phenyl]methyl]phenoxy]methyl]pyridine
CID 71024212
2-[[4-[[4-[1-(difluoromethyl)tetrazol-5-yl]phenyl]-(1-methylcyclopropyl)methyl]phenoxy]methyl]pyridine
CID 11640896
2-bromo-2-[4-(pyridin-2-ylmethoxy)phenyl]propanoic acid
CID 91416861
N-methyl-N-(2-methylpropyl)-4-(pyridin-2-ylmethoxy)benzamide
CID 71998783
methyl 1-[4-(pyridin-2-ylmethoxy)phenyl]cyclopropane-1-carboxylate
CID 169171763
N-cyclopropyl-4-[1-[4-(pyridin-2-ylmethoxy)phenyl]cyclobutyl]benzamide
CID 66864205
(1R)-1-[4-(pyridin-2-ylmethoxy)phenyl]ethanamine
CID 30121102
(2S)-1-[4-(pyridin-2-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid
CID 125147794
4-(pyridin-2-ylmethoxymethyl)benzoic acid
CID 83213493
2-[4-(pyridin-2-ylmethoxy)phenyl]acetic acid
CID 18958983

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylcyclobutyl)-[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzoic acid?
The IUPAC name of 4-[(1-methylcyclobutyl)-[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzoic acid (CID 141138739) is 4-[(1-methylcyclobutyl)-[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzoic acid.
What is the SMILES notation for 4-[(1-methylcyclobutyl)-[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzoic acid?
The canonical SMILES for 4-[(1-methylcyclobutyl)-[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzoic acid is CC1(C(c2ccc(OCc3ccccn3)cc2)c2ccc(C(=O)O)cc2)CCC1.
What is the InChIKey of 4-[(1-methylcyclobutyl)-[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzoic acid?
The InChIKey is DHPCUTHOFGANRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO3/c1-25(14-4-15-25)23(18-6-8-20(9-7-18)24(27)28)19-10-12-22(13-11-19)29-17-21-5-2-3-16-26-21/h2-3,5-13,16,23H,4,14-15,17H2,1H3,(H,27,28).
What are the key properties of 4-[(1-methylcyclobutyl)-[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzoic acid?
4-[(1-methylcyclobutyl)-[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzoic acid has a molecular weight of 387.48 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylcyclobutyl)-[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzoic acid is sourced from PubChem (CID 141138739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).