methyl 2-[4-(4-propan-2-yloxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylate

C27H22F3NO3 — CID 170148709

IUPACmethyl 2-[4-(4-propan-2-yloxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(-c3ccc(OC(C)C)cc3)cc2)nc2ccc(C(F)(F)F)cc12
InChIInChI=1S/C27H22F3NO3/c1-16(2)34-21-11-8-18(9-12-21)17-4-6-19(7-5-17)25-15-23(26(32)33-3)22-14-20(27(28,29)30)10-13-24(22)31-25/h4-16H,1-3H3
InChIKeyKOPFZWLAOVQFKC-UHFFFAOYSA-N
MW465.47 g/mol
LogP7.16
Rot. Bonds5

About methyl 2-[4-(4-propan-2-yloxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylate

methyl 2-[4-(4-propan-2-yloxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylate (PubChem CID 170148709) has the molecular formula C27H22F3NO3 and a molecular weight of 465.47 g/mol. Its IUPAC name is methyl 2-[4-(4-propan-2-yloxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(4-propan-2-yloxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylate
PubChem CID170148709
Molecular FormulaC27H22F3NO3
Molecular Weight465.47 g/mol
Exact Mass465.16
IUPAC Namemethyl 2-[4-(4-propan-2-yloxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(-c3ccc(OC(C)C)cc3)cc2)nc2ccc(C(F)(F)F)cc12
InChIInChI=1S/C27H22F3NO3/c1-16(2)34-21-11-8-18(9-12-21)17-4-6-19(7-5-17)25-15-23(26(32)33-3)22-14-20(27(28,29)30)10-13-24(22)31-25/h4-16H,1-3H3
InChIKeyKOPFZWLAOVQFKC-UHFFFAOYSA-N
XLogP7.16
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.47
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2,6-bis(trifluoromethyl)quinoline-4-carboxylate
CID 125494080
2-[4-(4-propoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid
CID 153380378
2-[4-(3-fluoro-5-methylphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid
CID 160851674
methyl 6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
CID 151693176
2-[4-(3-ethoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid
CID 153380369
methyl 5-methyl-2-[[2-(4-propan-2-yloxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 4144337
propan-2-yl 6-bromo-2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 1379079
6-acetamido-2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylic acid
CID 18073443
methyl 2,6-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 134634052
1-(4-propan-2-yloxyphenyl)-4,6-bis[4-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid
CID 11541566
methyl 2-[2-(4-ethoxyphenyl)-1,3-thiazol-5-yl]-6-fluoroquinoline-4-carboxylate
CID 170148921
2-[4-[4-(ethylamino)phenyl]-3-fluorophenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid
CID 156547433

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-propan-2-yloxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylate?
The IUPAC name of methyl 2-[4-(4-propan-2-yloxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylate (CID 170148709) is methyl 2-[4-(4-propan-2-yloxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylate.
What is the SMILES notation for methyl 2-[4-(4-propan-2-yloxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylate?
The canonical SMILES for methyl 2-[4-(4-propan-2-yloxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylate is COC(=O)c1cc(-c2ccc(-c3ccc(OC(C)C)cc3)cc2)nc2ccc(C(F)(F)F)cc12.
What is the InChIKey of methyl 2-[4-(4-propan-2-yloxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylate?
The InChIKey is KOPFZWLAOVQFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3NO3/c1-16(2)34-21-11-8-18(9-12-21)17-4-6-19(7-5-17)25-15-23(26(32)33-3)22-14-20(27(28,29)30)10-13-24(22)31-25/h4-16H,1-3H3.
What are the key properties of methyl 2-[4-(4-propan-2-yloxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylate?
methyl 2-[4-(4-propan-2-yloxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylate has a molecular weight of 465.47 g/mol, XLogP of 7.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-propan-2-yloxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylate is sourced from PubChem (CID 170148709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).