[2-(4-methylphenyl)-2-oxoethyl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate

C27H23NO4 — CID 1217063

IUPAC[2-(4-methylphenyl)-2-oxoethyl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(C)cc3)c3cc(C)ccc3n2)cc1
InChIInChI=1S/C27H23NO4/c1-17-4-7-20(8-5-17)26(29)16-32-27(30)23-15-25(19-9-11-21(31-3)12-10-19)28-24-13-6-18(2)14-22(23)24/h4-15H,16H2,1-3H3
InChIKeyNORQRIMVEQLNFG-UHFFFAOYSA-N
MW425.48 g/mol
LogP5.57
Rot. Bonds6

About [2-(4-methylphenyl)-2-oxoethyl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate

[2-(4-methylphenyl)-2-oxoethyl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate (PubChem CID 1217063) has the molecular formula C27H23NO4 and a molecular weight of 425.48 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxoethyl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-2-oxoethyl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate
PubChem CID1217063
Molecular FormulaC27H23NO4
Molecular Weight425.48 g/mol
Exact Mass425.16
IUPAC Name[2-(4-methylphenyl)-2-oxoethyl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(C)cc3)c3cc(C)ccc3n2)cc1
InChIInChI=1S/C27H23NO4/c1-17-4-7-20(8-5-17)26(29)16-32-27(30)23-15-25(19-9-11-21(31-3)12-10-19)28-24-13-6-18(2)14-22(23)24/h4-15H,16H2,1-3H3
InChIKeyNORQRIMVEQLNFG-UHFFFAOYSA-N
XLogP5.57
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.48
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methoxyphenyl)-2-oxoethyl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate
CID 4220379
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate
CID 3591091
[2-(4-methoxyphenyl)-2-oxoethyl] 2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate
CID 19646750
[2-(4-methylphenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate
CID 3744344
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 5076248
[2-(4-chlorophenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate
CID 3728550
[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 126190703
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate
CID 40796256
[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] 2-phenylquinoline-4-carboxylate
CID 23937440
[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate
CID 3728721
[2-(4-bromophenyl)-2-oxoethyl] 2-(4-heptylphenyl)-6-methylquinoline-4-carboxylate
CID 2063983
[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-ethylphenyl)quinoline-4-carboxylate
CID 126186966

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate?
The IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate (CID 1217063) is [2-(4-methylphenyl)-2-oxoethyl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate.
What is the SMILES notation for [2-(4-methylphenyl)-2-oxoethyl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate?
The canonical SMILES for [2-(4-methylphenyl)-2-oxoethyl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate is COc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(C)cc3)c3cc(C)ccc3n2)cc1.
What is the InChIKey of [2-(4-methylphenyl)-2-oxoethyl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate?
The InChIKey is NORQRIMVEQLNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO4/c1-17-4-7-20(8-5-17)26(29)16-32-27(30)23-15-25(19-9-11-21(31-3)12-10-19)28-24-13-6-18(2)14-22(23)24/h4-15H,16H2,1-3H3.
What are the key properties of [2-(4-methylphenyl)-2-oxoethyl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate?
[2-(4-methylphenyl)-2-oxoethyl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate has a molecular weight of 425.48 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-2-oxoethyl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate is sourced from PubChem (CID 1217063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).