1-(2,7-dimethyl-4-phenylquinolin-3-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one

C28H25NO2 — CID 126816992

IUPAC1-(2,7-dimethyl-4-phenylquinolin-3-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(C=CC(=O)c2c(C)nc3cc(C)ccc3c2-c2ccccc2)cc1
InChIInChI=1S/C28H25NO2/c1-4-31-23-14-11-21(12-15-23)13-17-26(30)27-20(3)29-25-18-19(2)10-16-24(25)28(27)22-8-6-5-7-9-22/h5-18H,4H2,1-3H3
InChIKeyIYQUUHVCLODNLL-UHFFFAOYSA-N
MW407.51 g/mol
LogP6.81
Rot. Bonds6

About 1-(2,7-dimethyl-4-phenylquinolin-3-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one

1-(2,7-dimethyl-4-phenylquinolin-3-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one (PubChem CID 126816992) has the molecular formula C28H25NO2 and a molecular weight of 407.51 g/mol. Its IUPAC name is 1-(2,7-dimethyl-4-phenylquinolin-3-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2,7-dimethyl-4-phenylquinolin-3-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
PubChem CID126816992
Molecular FormulaC28H25NO2
Molecular Weight407.51 g/mol
Exact Mass407.19
IUPAC Name1-(2,7-dimethyl-4-phenylquinolin-3-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(C=CC(=O)c2c(C)nc3cc(C)ccc3c2-c2ccccc2)cc1
InChIInChI=1S/C28H25NO2/c1-4-31-23-14-11-21(12-15-23)13-17-26(30)27-20(3)29-25-18-19(2)10-16-24(25)28(27)22-8-6-5-7-9-22/h5-18H,4H2,1-3H3
InChIKeyIYQUUHVCLODNLL-UHFFFAOYSA-N
XLogP6.81
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.51
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 44791570
(E)-3-(3-fluorophenyl)-1-[2-methyl-4-(4-methylphenyl)quinolin-3-yl]prop-2-en-1-one
CID 75458521
3-[(Z)-3-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-oxoprop-1-enyl]-7-ethoxy-1H-quinolin-2-one
CID 6149670
1-(2,6-dimethyl-4-phenylquinolin-3-yl)-3-quinoxalin-5-ylprop-2-en-1-one
CID 71916499
(Z)-3-(4-ethoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 92913105
1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 3385049
6-methyl-4-phenyl-3-[(E)-3-quinoxalin-6-ylprop-2-enoyl]-1H-quinolin-2-one
CID 47087850
3-[3-(4-bromophenyl)prop-2-enoyl]-6-methyl-4-phenyl-1H-quinolin-2-one
CID 2882181
(E)-3-(4-ethoxyphenyl)-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19566915
[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate
CID 6125879
3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
CID 70257337
(E)-1-(4-ethoxyphenyl)-3-quinolin-3-ylprop-2-en-1-one
CID 11833608

Frequently Asked Questions

What is the IUPAC name of 1-(2,7-dimethyl-4-phenylquinolin-3-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-(2,7-dimethyl-4-phenylquinolin-3-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one (CID 126816992) is 1-(2,7-dimethyl-4-phenylquinolin-3-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(2,7-dimethyl-4-phenylquinolin-3-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(2,7-dimethyl-4-phenylquinolin-3-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one is CCOc1ccc(C=CC(=O)c2c(C)nc3cc(C)ccc3c2-c2ccccc2)cc1.
What is the InChIKey of 1-(2,7-dimethyl-4-phenylquinolin-3-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one?
The InChIKey is IYQUUHVCLODNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO2/c1-4-31-23-14-11-21(12-15-23)13-17-26(30)27-20(3)29-25-18-19(2)10-16-24(25)28(27)22-8-6-5-7-9-22/h5-18H,4H2,1-3H3.
What are the key properties of 1-(2,7-dimethyl-4-phenylquinolin-3-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one?
1-(2,7-dimethyl-4-phenylquinolin-3-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one has a molecular weight of 407.51 g/mol, XLogP of 6.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,7-dimethyl-4-phenylquinolin-3-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 126816992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).