2-[4-[(3-butylquinolin-4-yl)oxymethyl]phenyl]benzoic acid

C27H25NO3 — CID 19595326

IUPAC2-[4-[(3-butylquinolin-4-yl)oxymethyl]phenyl]benzoic acid
SMILESCCCCc1cnc2ccccc2c1OCc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C27H25NO3/c1-2-3-8-21-17-28-25-12-7-6-11-24(25)26(21)31-18-19-13-15-20(16-14-19)22-9-4-5-10-23(22)27(29)30/h4-7,9-17H,2-3,8,18H2,1H3,(H,29,30)
InChIKeyLNQWQIOQRKTWNU-UHFFFAOYSA-N
MW411.50 g/mol
LogP6.52
Rot. Bonds8

About 2-[4-[(3-butylquinolin-4-yl)oxymethyl]phenyl]benzoic acid

2-[4-[(3-butylquinolin-4-yl)oxymethyl]phenyl]benzoic acid (PubChem CID 19595326) has the molecular formula C27H25NO3 and a molecular weight of 411.50 g/mol. Its IUPAC name is 2-[4-[(3-butylquinolin-4-yl)oxymethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(3-butylquinolin-4-yl)oxymethyl]phenyl]benzoic acid
PubChem CID19595326
Molecular FormulaC27H25NO3
Molecular Weight411.50 g/mol
Exact Mass411.18
IUPAC Name2-[4-[(3-butylquinolin-4-yl)oxymethyl]phenyl]benzoic acid
SMILESCCCCc1cnc2ccccc2c1OCc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C27H25NO3/c1-2-3-8-21-17-28-25-12-7-6-11-24(25)26(21)31-18-19-13-15-20(16-14-19)22-9-4-5-10-23(22)27(29)30/h4-7,9-17H,2-3,8,18H2,1H3,(H,29,30)
InChIKeyLNQWQIOQRKTWNU-UHFFFAOYSA-N
XLogP6.52
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Benzoxiquine
CID 6855
Eth 615
CID 131627
2-(4-Ethoxyphenyl)quinoline-4-carboxylic acid
CID 673734
Quininic acid
CID 345824
4-{3-[3-Benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxymethyl}benzoic acid
CID 11261037
Benzeneacetic acid,4-[[3-[3-(phenylmethyl)-8-(trifluoromethyl)-4-quinolinyl]phenoxy]methyl]-
CID 11627859
Methyl 4-{3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxymethyl}benzoate
CID 16090326
4-{4-[3-Benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxymethyl}benzoic acid
CID 16090328
2-(4-{3-[3-Benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxymethyl}phenyl)acetic acid
CID 16090329
Methyl 3-{3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy}benzoate
CID 44472980
3-Methyl quinoline, 8b
CID 44472985
1-[2-(2,5-dimethylphenoxy)ethyl]indole-3-carboxylic Acid
CID 7345532

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-butylquinolin-4-yl)oxymethyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(3-butylquinolin-4-yl)oxymethyl]phenyl]benzoic acid (CID 19595326) is 2-[4-[(3-butylquinolin-4-yl)oxymethyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(3-butylquinolin-4-yl)oxymethyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(3-butylquinolin-4-yl)oxymethyl]phenyl]benzoic acid is CCCCc1cnc2ccccc2c1OCc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(3-butylquinolin-4-yl)oxymethyl]phenyl]benzoic acid?
The InChIKey is LNQWQIOQRKTWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO3/c1-2-3-8-21-17-28-25-12-7-6-11-24(25)26(21)31-18-19-13-15-20(16-14-19)22-9-4-5-10-23(22)27(29)30/h4-7,9-17H,2-3,8,18H2,1H3,(H,29,30).
What are the key properties of 2-[4-[(3-butylquinolin-4-yl)oxymethyl]phenyl]benzoic acid?
2-[4-[(3-butylquinolin-4-yl)oxymethyl]phenyl]benzoic acid has a molecular weight of 411.50 g/mol, XLogP of 6.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-butylquinolin-4-yl)oxymethyl]phenyl]benzoic acid is sourced from PubChem (CID 19595326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).