2-(3-phenylpentan-3-yl)-4-(quinolin-2-ylmethoxy)benzoic acid

C28H27NO3 — CID 69253282

IUPAC2-(3-phenylpentan-3-yl)-4-(quinolin-2-ylmethoxy)benzoic acid
SMILESCCC(CC)(c1ccccc1)c1cc(OCc2ccc3ccccc3n2)ccc1C(=O)O
InChIInChI=1S/C28H27NO3/c1-3-28(4-2,21-11-6-5-7-12-21)25-18-23(16-17-24(25)27(30)31)32-19-22-15-14-20-10-8-9-13-26(20)29-22/h5-18H,3-4,19H2,1-2H3,(H,30,31)
InChIKeyZOLYZYLEUKIXOC-UHFFFAOYSA-N
MW425.53 g/mol
LogP6.62
Rot. Bonds8

About 2-(3-phenylpentan-3-yl)-4-(quinolin-2-ylmethoxy)benzoic acid

2-(3-phenylpentan-3-yl)-4-(quinolin-2-ylmethoxy)benzoic acid (PubChem CID 69253282) has the molecular formula C28H27NO3 and a molecular weight of 425.53 g/mol. Its IUPAC name is 2-(3-phenylpentan-3-yl)-4-(quinolin-2-ylmethoxy)benzoic acid.

Molecular Properties

Compound Name2-(3-phenylpentan-3-yl)-4-(quinolin-2-ylmethoxy)benzoic acid
PubChem CID69253282
Molecular FormulaC28H27NO3
Molecular Weight425.53 g/mol
Exact Mass425.20
IUPAC Name2-(3-phenylpentan-3-yl)-4-(quinolin-2-ylmethoxy)benzoic acid
SMILESCCC(CC)(c1ccccc1)c1cc(OCc2ccc3ccccc3n2)ccc1C(=O)O
InChIInChI=1S/C28H27NO3/c1-3-28(4-2,21-11-6-5-7-12-21)25-18-23(16-17-24(25)27(30)31)32-19-22-15-14-20-10-8-9-13-26(20)29-22/h5-18H,3-4,19H2,1-2H3,(H,30,31)
InChIKeyZOLYZYLEUKIXOC-UHFFFAOYSA-N
XLogP6.62
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-4-(quinolin-2-ylmethoxy)benzoic acid
CID 67896812
2-chloro-5-(quinolin-2-ylmethoxy)benzoic acid
CID 110168584
2-methyl-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid
CID 22616018
4-[4-(quinolin-2-ylmethoxy)phenyl]benzoic acid
CID 168875197
2-methyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid
CID 22616027
quinolin-2-ylmethyl 2-fluoro-4-(quinolin-2-ylmethoxy)benzoate
CID 68576822
2-(fluoromethoxy)-N-methyl-4-(quinolin-2-ylmethoxy)benzamide
CID 68577951
acetamide;3-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]benzoic acid
CID 22616056
2,2-dimethyl-3-[5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]propanoic acid
CID 67279206
4-methoxy-3-(quinolin-2-ylmethoxy)benzoic acid
CID 5074844
2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]acetic acid
CID 22241469
methyl 7-(quinolin-2-ylmethoxy)naphthalene-2-carboxylate
CID 23224644

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylpentan-3-yl)-4-(quinolin-2-ylmethoxy)benzoic acid?
The IUPAC name of 2-(3-phenylpentan-3-yl)-4-(quinolin-2-ylmethoxy)benzoic acid (CID 69253282) is 2-(3-phenylpentan-3-yl)-4-(quinolin-2-ylmethoxy)benzoic acid.
What is the SMILES notation for 2-(3-phenylpentan-3-yl)-4-(quinolin-2-ylmethoxy)benzoic acid?
The canonical SMILES for 2-(3-phenylpentan-3-yl)-4-(quinolin-2-ylmethoxy)benzoic acid is CCC(CC)(c1ccccc1)c1cc(OCc2ccc3ccccc3n2)ccc1C(=O)O.
What is the InChIKey of 2-(3-phenylpentan-3-yl)-4-(quinolin-2-ylmethoxy)benzoic acid?
The InChIKey is ZOLYZYLEUKIXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO3/c1-3-28(4-2,21-11-6-5-7-12-21)25-18-23(16-17-24(25)27(30)31)32-19-22-15-14-20-10-8-9-13-26(20)29-22/h5-18H,3-4,19H2,1-2H3,(H,30,31).
What are the key properties of 2-(3-phenylpentan-3-yl)-4-(quinolin-2-ylmethoxy)benzoic acid?
2-(3-phenylpentan-3-yl)-4-(quinolin-2-ylmethoxy)benzoic acid has a molecular weight of 425.53 g/mol, XLogP of 6.62, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylpentan-3-yl)-4-(quinolin-2-ylmethoxy)benzoic acid is sourced from PubChem (CID 69253282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).