(E)-3-(4-methoxyphenyl)-1-[2,2,4-trimethyl-4-(4-methylphenyl)-3H-quinolin-1-yl]prop-2-en-1-one

C29H31NO2 — CID 5340752

IUPAC(E)-3-(4-methoxyphenyl)-1-[2,2,4-trimethyl-4-(4-methylphenyl)-3H-quinolin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2c3ccccc3C(C)(c3ccc(C)cc3)CC2(C)C)cc1
InChIInChI=1S/C29H31NO2/c1-21-10-15-23(16-11-21)29(4)20-28(2,3)30(26-9-7-6-8-25(26)29)27(31)19-14-22-12-17-24(32-5)18-13-22/h6-19H,20H2,1-5H3/b19-14+
InChIKeyNRTDZUHMCHARHE-XMHGGMMESA-N
MW425.57 g/mol
LogP6.54
Rot. Bonds4

About (E)-3-(4-methoxyphenyl)-1-[2,2,4-trimethyl-4-(4-methylphenyl)-3H-quinolin-1-yl]prop-2-en-1-one

(E)-3-(4-methoxyphenyl)-1-[2,2,4-trimethyl-4-(4-methylphenyl)-3H-quinolin-1-yl]prop-2-en-1-one (PubChem CID 5340752) has the molecular formula C29H31NO2 and a molecular weight of 425.57 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-1-[2,2,4-trimethyl-4-(4-methylphenyl)-3H-quinolin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-1-[2,2,4-trimethyl-4-(4-methylphenyl)-3H-quinolin-1-yl]prop-2-en-1-one
PubChem CID5340752
Molecular FormulaC29H31NO2
Molecular Weight425.57 g/mol
Exact Mass425.24
IUPAC Name(E)-3-(4-methoxyphenyl)-1-[2,2,4-trimethyl-4-(4-methylphenyl)-3H-quinolin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2c3ccccc3C(C)(c3ccc(C)cc3)CC2(C)C)cc1
InChIInChI=1S/C29H31NO2/c1-21-10-15-23(16-11-21)29(4)20-28(2,3)30(26-9-7-6-8-25(26)29)27(31)19-14-22-12-17-24(32-5)18-13-22/h6-19H,20H2,1-5H3/b19-14+
InChIKeyNRTDZUHMCHARHE-XMHGGMMESA-N
XLogP6.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[(4R)-4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 7122740
3-(3,4-dimethoxyphenyl)-1-[2,2,4,6-tetramethyl-4-(4-methylphenyl)-3H-quinolin-1-yl]prop-2-en-1-one
CID 3124475
2,2,2-trifluoro-1-[(4S)-4-(4-methoxyphenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]ethanone
CID 1378073
(3,5-dimethoxyphenyl)-[(4R)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]methanone
CID 1344914
1-[(4S)-4-(4-bromophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]ethanone
CID 1068426
(E)-3-(4-methoxyphenyl)-1-(6-methoxy-2,2,4-trimethylquinolin-1-yl)prop-2-en-1-one
CID 1106522
(E,1E)-4-(4-methoxyphenyl)-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one
CID 2326972
(E)-3-(4-methoxyphenyl)prop-2-enoyl chloride;toluene
CID 118117364
1-[2-oxo-2-[(4R)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 1224796
1-[(4R)-4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 1349679
furan-2-yl-[(4S)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]methanone
CID 672092
(E)-3-(4-methoxyphenyl)-1-[(2R,5R)-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 1009678

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-1-[2,2,4-trimethyl-4-(4-methylphenyl)-3H-quinolin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-methoxyphenyl)-1-[2,2,4-trimethyl-4-(4-methylphenyl)-3H-quinolin-1-yl]prop-2-en-1-one (CID 5340752) is (E)-3-(4-methoxyphenyl)-1-[2,2,4-trimethyl-4-(4-methylphenyl)-3H-quinolin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-1-[2,2,4-trimethyl-4-(4-methylphenyl)-3H-quinolin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-1-[2,2,4-trimethyl-4-(4-methylphenyl)-3H-quinolin-1-yl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2c3ccccc3C(C)(c3ccc(C)cc3)CC2(C)C)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-1-[2,2,4-trimethyl-4-(4-methylphenyl)-3H-quinolin-1-yl]prop-2-en-1-one?
The InChIKey is NRTDZUHMCHARHE-XMHGGMMESA-N. The full InChI is InChI=1S/C29H31NO2/c1-21-10-15-23(16-11-21)29(4)20-28(2,3)30(26-9-7-6-8-25(26)29)27(31)19-14-22-12-17-24(32-5)18-13-22/h6-19H,20H2,1-5H3/b19-14+.
What are the key properties of (E)-3-(4-methoxyphenyl)-1-[2,2,4-trimethyl-4-(4-methylphenyl)-3H-quinolin-1-yl]prop-2-en-1-one?
(E)-3-(4-methoxyphenyl)-1-[2,2,4-trimethyl-4-(4-methylphenyl)-3H-quinolin-1-yl]prop-2-en-1-one has a molecular weight of 425.57 g/mol, XLogP of 6.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-1-[2,2,4-trimethyl-4-(4-methylphenyl)-3H-quinolin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 5340752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).