methyl 2-[4-(3-butylquinolin-4-yl)-2-methylphenyl]benzoate

C28H27NO2 — CID 67658453

IUPACmethyl 2-[4-(3-butylquinolin-4-yl)-2-methylphenyl]benzoate
SMILESCCCCc1cnc2ccccc2c1-c1ccc(-c2ccccc2C(=O)OC)c(C)c1
InChIInChI=1S/C28H27NO2/c1-4-5-10-21-18-29-26-14-9-8-13-25(26)27(21)20-15-16-22(19(2)17-20)23-11-6-7-12-24(23)28(30)31-3/h6-9,11-18H,4-5,10H2,1-3H3
InChIKeyUDHFFWMYCWSXIM-UHFFFAOYSA-N
MW409.53 g/mol
LogP7.01
Rot. Bonds6

About methyl 2-[4-(3-butylquinolin-4-yl)-2-methylphenyl]benzoate

methyl 2-[4-(3-butylquinolin-4-yl)-2-methylphenyl]benzoate (PubChem CID 67658453) has the molecular formula C28H27NO2 and a molecular weight of 409.53 g/mol. Its IUPAC name is methyl 2-[4-(3-butylquinolin-4-yl)-2-methylphenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-(3-butylquinolin-4-yl)-2-methylphenyl]benzoate
PubChem CID67658453
Molecular FormulaC28H27NO2
Molecular Weight409.53 g/mol
Exact Mass409.20
IUPAC Namemethyl 2-[4-(3-butylquinolin-4-yl)-2-methylphenyl]benzoate
SMILESCCCCc1cnc2ccccc2c1-c1ccc(-c2ccccc2C(=O)OC)c(C)c1
InChIInChI=1S/C28H27NO2/c1-4-5-10-21-18-29-26-14-9-8-13-25(26)27(21)20-15-16-22(19(2)17-20)23-11-6-7-12-24(23)28(30)31-3/h6-9,11-18H,4-5,10H2,1-3H3
InChIKeyUDHFFWMYCWSXIM-UHFFFAOYSA-N
XLogP7.01
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-butoxy-2-(2-methylphenyl)benzoate
CID 139771963
3-butyl-4-methylquinoline
CID 153439338
1-(4-phenylquinolin-3-yl)nonan-2-one
CID 149426498
methyl 2-(3-fluoro-2-methoxy-4-pentylphenyl)benzoate
CID 141230121
methyl 2-(3-fluoro-4-heptyl-2-methoxyphenyl)benzoate
CID 141230105
methyl 6-butyl-4-(methylamino)quinoline-3-carboxylate
CID 102614811
methyl 2-(1-phenylisoquinolin-4-yl)benzoate
CID 147957016
methyl 3-[3-butyl-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]-2-methylbenzimidazole-4-carboxylate
CID 67563297
methyl 4-pentylquinoline-2-carboxylate
CID 174963802
methyl 3-phenylquinoline-5-carboxylate
CID 15789216
methyl 2-triphenylen-2-ylbenzoate
CID 142724319
4-butyl-3-methylquinoline
CID 153439340

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(3-butylquinolin-4-yl)-2-methylphenyl]benzoate?
The IUPAC name of methyl 2-[4-(3-butylquinolin-4-yl)-2-methylphenyl]benzoate (CID 67658453) is methyl 2-[4-(3-butylquinolin-4-yl)-2-methylphenyl]benzoate.
What is the SMILES notation for methyl 2-[4-(3-butylquinolin-4-yl)-2-methylphenyl]benzoate?
The canonical SMILES for methyl 2-[4-(3-butylquinolin-4-yl)-2-methylphenyl]benzoate is CCCCc1cnc2ccccc2c1-c1ccc(-c2ccccc2C(=O)OC)c(C)c1.
What is the InChIKey of methyl 2-[4-(3-butylquinolin-4-yl)-2-methylphenyl]benzoate?
The InChIKey is UDHFFWMYCWSXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO2/c1-4-5-10-21-18-29-26-14-9-8-13-25(26)27(21)20-15-16-22(19(2)17-20)23-11-6-7-12-24(23)28(30)31-3/h6-9,11-18H,4-5,10H2,1-3H3.
What are the key properties of methyl 2-[4-(3-butylquinolin-4-yl)-2-methylphenyl]benzoate?
methyl 2-[4-(3-butylquinolin-4-yl)-2-methylphenyl]benzoate has a molecular weight of 409.53 g/mol, XLogP of 7.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(3-butylquinolin-4-yl)-2-methylphenyl]benzoate is sourced from PubChem (CID 67658453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).