(1E)-1-[(Z)-3-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enylidene]naphthalen-2-one

C28H24O4 — CID 177418640

IUPAC(1E)-1-[(Z)-3-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enylidene]naphthalen-2-one
SMILESCOc1ccc(/C(=C/C=C2/C(=O)C=Cc3ccccc32)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C28H24O4/c1-30-22-12-8-20(9-13-22)23(21-11-17-27(31-2)28(18-21)32-3)14-15-25-24-7-5-4-6-19(24)10-16-26(25)29/h4-18H,1-3H3/b23-14-,25-15+
InChIKeyUTPONSIMOGWRGV-XMIQUKNQSA-N
MW424.50 g/mol
LogP5.82
Rot. Bonds6

About (1E)-1-[(Z)-3-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enylidene]naphthalen-2-one

(1E)-1-[(Z)-3-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enylidene]naphthalen-2-one (PubChem CID 177418640) has the molecular formula C28H24O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is (1E)-1-[(Z)-3-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enylidene]naphthalen-2-one.

Molecular Properties

Compound Name(1E)-1-[(Z)-3-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enylidene]naphthalen-2-one
PubChem CID177418640
Molecular FormulaC28H24O4
Molecular Weight424.50 g/mol
Exact Mass424.17
IUPAC Name(1E)-1-[(Z)-3-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enylidene]naphthalen-2-one
SMILESCOc1ccc(/C(=C/C=C2/C(=O)C=Cc3ccccc32)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C28H24O4/c1-30-22-12-8-20(9-13-22)23(21-11-17-27(31-2)28(18-21)32-3)14-15-25-24-7-5-4-6-19(24)10-16-26(25)29/h4-18H,1-3H3/b23-14-,25-15+
InChIKeyUTPONSIMOGWRGV-XMIQUKNQSA-N
XLogP5.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-[(Z)-3-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enylidene]naphthalen-2-one?
The IUPAC name of (1E)-1-[(Z)-3-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enylidene]naphthalen-2-one (CID 177418640) is (1E)-1-[(Z)-3-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enylidene]naphthalen-2-one.
What is the SMILES notation for (1E)-1-[(Z)-3-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enylidene]naphthalen-2-one?
The canonical SMILES for (1E)-1-[(Z)-3-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enylidene]naphthalen-2-one is COc1ccc(/C(=C/C=C2/C(=O)C=Cc3ccccc32)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of (1E)-1-[(Z)-3-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enylidene]naphthalen-2-one?
The InChIKey is UTPONSIMOGWRGV-XMIQUKNQSA-N. The full InChI is InChI=1S/C28H24O4/c1-30-22-12-8-20(9-13-22)23(21-11-17-27(31-2)28(18-21)32-3)14-15-25-24-7-5-4-6-19(24)10-16-26(25)29/h4-18H,1-3H3/b23-14-,25-15+.
What are the key properties of (1E)-1-[(Z)-3-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enylidene]naphthalen-2-one?
(1E)-1-[(Z)-3-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enylidene]naphthalen-2-one has a molecular weight of 424.50 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[(Z)-3-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enylidene]naphthalen-2-one is sourced from PubChem (CID 177418640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).