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

C28H28ClNO2 — CID 7122740

IUPAC(E)-1-[(4R)-4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2c3ccccc3[C@@](C)(c3ccc(Cl)cc3)CC2(C)C)cc1
InChIInChI=1S/C28H28ClNO2/c1-27(2)19-28(3,21-12-14-22(29)15-13-21)24-7-5-6-8-25(24)30(27)26(31)18-11-20-9-16-23(32-4)17-10-20/h5-18H,19H2,1-4H3/b18-11+/t28-/m1/s1
InChIKeyVAWZYEBCDGJDBN-OETTXPGDSA-N
MW445.99 g/mol
LogP6.88
Rot. Bonds4

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

(E)-1-[(4R)-4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 7122740) has the molecular formula C28H28ClNO2 and a molecular weight of 445.99 g/mol. Its IUPAC name is (E)-1-[(4R)-4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(4R)-4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID7122740
Molecular FormulaC28H28ClNO2
Molecular Weight445.99 g/mol
Exact Mass445.18
IUPAC Name(E)-1-[(4R)-4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2c3ccccc3[C@@](C)(c3ccc(Cl)cc3)CC2(C)C)cc1
InChIInChI=1S/C28H28ClNO2/c1-27(2)19-28(3,21-12-14-22(29)15-13-21)24-7-5-6-8-25(24)30(27)26(31)18-11-20-9-16-23(32-4)17-10-20/h5-18H,19H2,1-4H3/b18-11+/t28-/m1/s1
InChIKeyVAWZYEBCDGJDBN-OETTXPGDSA-N
XLogP6.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.99
LogP ≤ 56.88
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)-3-(4-methoxyphenyl)-1-[2,2,4-trimethyl-4-(4-methylphenyl)-3H-quinolin-1-yl]prop-2-en-1-one
CID 5340752
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-[(4R)-4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 1349679
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
furan-2-yl-[(4S)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]methanone
CID 672092
(E)-3-(4-chlorophenyl)-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]prop-2-en-1-one
CID 90593471
(E)-3-(4-chlorophenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 26663815
(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
(2S)-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945237

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(4R)-4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[(4R)-4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one (CID 7122740) is (E)-1-[(4R)-4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(4R)-4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[(4R)-4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2c3ccccc3[C@@](C)(c3ccc(Cl)cc3)CC2(C)C)cc1.
What is the InChIKey of (E)-1-[(4R)-4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is VAWZYEBCDGJDBN-OETTXPGDSA-N. The full InChI is InChI=1S/C28H28ClNO2/c1-27(2)19-28(3,21-12-14-22(29)15-13-21)24-7-5-6-8-25(24)30(27)26(31)18-11-20-9-16-23(32-4)17-10-20/h5-18H,19H2,1-4H3/b18-11+/t28-/m1/s1.
What are the key properties of (E)-1-[(4R)-4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
(E)-1-[(4R)-4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 445.99 g/mol, XLogP of 6.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(4R)-4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 7122740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).