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

C27H23NO4 — CID 71571100

IUPAC(E)-1-(2,4-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one
SMILESCOc1ccc(-c2cc3ccccc3nc2/C=C/C(=O)c2ccc(OC)cc2OC)cc1
InChIInChI=1S/C27H23NO4/c1-30-20-10-8-18(9-11-20)23-16-19-6-4-5-7-24(19)28-25(23)14-15-26(29)22-13-12-21(31-2)17-27(22)32-3/h4-17H,1-3H3/b15-14+
InChIKeyYUZKSNNRXKBGSR-CCEZHUSRSA-N
MW425.48 g/mol
LogP5.82
Rot. Bonds7

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

(E)-1-(2,4-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one (PubChem CID 71571100) has the molecular formula C27H23NO4 and a molecular weight of 425.48 g/mol. Its IUPAC name is (E)-1-(2,4-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,4-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one
PubChem CID71571100
Molecular FormulaC27H23NO4
Molecular Weight425.48 g/mol
Exact Mass425.16
IUPAC Name(E)-1-(2,4-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one
SMILESCOc1ccc(-c2cc3ccccc3nc2/C=C/C(=O)c2ccc(OC)cc2OC)cc1
InChIInChI=1S/C27H23NO4/c1-30-20-10-8-18(9-11-20)23-16-19-6-4-5-7-24(19)28-25(23)14-15-26(29)22-13-12-21(31-2)17-27(22)32-3/h4-17H,1-3H3/b15-14+
InChIKeyYUZKSNNRXKBGSR-CCEZHUSRSA-N
XLogP5.82
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.48
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-1-(2,4-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,4-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(2,4-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one (CID 71571100) is (E)-1-(2,4-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,4-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,4-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one is COc1ccc(-c2cc3ccccc3nc2/C=C/C(=O)c2ccc(OC)cc2OC)cc1.
What is the InChIKey of (E)-1-(2,4-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one?
The InChIKey is YUZKSNNRXKBGSR-CCEZHUSRSA-N. The full InChI is InChI=1S/C27H23NO4/c1-30-20-10-8-18(9-11-20)23-16-19-6-4-5-7-24(19)28-25(23)14-15-26(29)22-13-12-21(31-2)17-27(22)32-3/h4-17H,1-3H3/b15-14+.
What are the key properties of (E)-1-(2,4-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one?
(E)-1-(2,4-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one has a molecular weight of 425.48 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,4-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 71571100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).