(10E)-1,5-dichloro-10-[2-(4-methoxyphenyl)-2-oxoethylidene]anthracen-9-one

C23H14Cl2O3 — CID 46854073

IUPAC(10E)-1,5-dichloro-10-[2-(4-methoxyphenyl)-2-oxoethylidene]anthracen-9-one
SMILESCOc1ccc(C(=O)/C=C2\c3cccc(Cl)c3C(=O)c3cccc(Cl)c32)cc1
InChIInChI=1S/C23H14Cl2O3/c1-28-14-10-8-13(9-11-14)20(26)12-17-15-4-2-7-19(25)22(15)23(27)16-5-3-6-18(24)21(16)17/h2-12H,1H3/b17-12+
InChIKeyHSPLIRJCAUSDPX-SFQUDFHCSA-N
MW409.27 g/mol
LogP5.86
Rot. Bonds3

About (10E)-1,5-dichloro-10-[2-(4-methoxyphenyl)-2-oxoethylidene]anthracen-9-one

(10E)-1,5-dichloro-10-[2-(4-methoxyphenyl)-2-oxoethylidene]anthracen-9-one (PubChem CID 46854073) has the molecular formula C23H14Cl2O3 and a molecular weight of 409.27 g/mol. Its IUPAC name is (10E)-1,5-dichloro-10-[2-(4-methoxyphenyl)-2-oxoethylidene]anthracen-9-one.

Molecular Properties

Compound Name(10E)-1,5-dichloro-10-[2-(4-methoxyphenyl)-2-oxoethylidene]anthracen-9-one
PubChem CID46854073
Molecular FormulaC23H14Cl2O3
Molecular Weight409.27 g/mol
Exact Mass408.03
IUPAC Name(10E)-1,5-dichloro-10-[2-(4-methoxyphenyl)-2-oxoethylidene]anthracen-9-one
SMILESCOc1ccc(C(=O)/C=C2\c3cccc(Cl)c3C(=O)c3cccc(Cl)c32)cc1
InChIInChI=1S/C23H14Cl2O3/c1-28-14-10-8-13(9-11-14)20(26)12-17-15-4-2-7-19(25)22(15)23(27)16-5-3-6-18(24)21(16)17/h2-12H,1H3/b17-12+
InChIKeyHSPLIRJCAUSDPX-SFQUDFHCSA-N
XLogP5.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.27
LogP ≤ 55.86
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

1,8-dichloro-10-[(4-methoxyphenyl)methylidene]anthracen-9-one
CID 46855479
1-(4-methoxyphenyl)-2-(10-methyl-10H-anthracen-9-ylidene)ethanone
CID 59672036
1-chloro-5-hydroxyanthracene-9,10-dione
CID 12631756
4-chloro-3-phenacylidene-2-benzofuran-1-one
CID 54013212
(E)-1-(4-chlorophenyl)-4-(4-methoxyphenyl)but-2-ene-1,4-dione
CID 102100444
5-[(2,6-dichlorophenyl)methylidene]-2-[2-(4-methoxyphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
CID 4851772
1-amino-5-chloro-2-methoxyanthracene-9,10-dione
CID 154329487
1-hydroxy-10-[2-(4-methylphenyl)-2-oxoethylidene]anthracen-9-one
CID 69187827
(Z)-3-(2,3-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-enoic acid
CID 19421682
3,3-dibromo-1-(4-methoxyphenyl)prop-2-en-1-one
CID 135039822
5-chloro-1,4-dimethylanthracene-9,10-dione
CID 141467229
3-chloro-1-(4-methoxyphenyl)prop-2-en-1-one
CID 27468

Frequently Asked Questions

What is the IUPAC name of (10E)-1,5-dichloro-10-[2-(4-methoxyphenyl)-2-oxoethylidene]anthracen-9-one?
The IUPAC name of (10E)-1,5-dichloro-10-[2-(4-methoxyphenyl)-2-oxoethylidene]anthracen-9-one (CID 46854073) is (10E)-1,5-dichloro-10-[2-(4-methoxyphenyl)-2-oxoethylidene]anthracen-9-one.
What is the SMILES notation for (10E)-1,5-dichloro-10-[2-(4-methoxyphenyl)-2-oxoethylidene]anthracen-9-one?
The canonical SMILES for (10E)-1,5-dichloro-10-[2-(4-methoxyphenyl)-2-oxoethylidene]anthracen-9-one is COc1ccc(C(=O)/C=C2\c3cccc(Cl)c3C(=O)c3cccc(Cl)c32)cc1.
What is the InChIKey of (10E)-1,5-dichloro-10-[2-(4-methoxyphenyl)-2-oxoethylidene]anthracen-9-one?
The InChIKey is HSPLIRJCAUSDPX-SFQUDFHCSA-N. The full InChI is InChI=1S/C23H14Cl2O3/c1-28-14-10-8-13(9-11-14)20(26)12-17-15-4-2-7-19(25)22(15)23(27)16-5-3-6-18(24)21(16)17/h2-12H,1H3/b17-12+.
What are the key properties of (10E)-1,5-dichloro-10-[2-(4-methoxyphenyl)-2-oxoethylidene]anthracen-9-one?
(10E)-1,5-dichloro-10-[2-(4-methoxyphenyl)-2-oxoethylidene]anthracen-9-one has a molecular weight of 409.27 g/mol, XLogP of 5.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10E)-1,5-dichloro-10-[2-(4-methoxyphenyl)-2-oxoethylidene]anthracen-9-one is sourced from PubChem (CID 46854073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).