1,8-dichloro-10-[(4-methoxyphenyl)methylidene]anthracen-9-one

C22H14Cl2O2 — CID 46855479

IUPAC1,8-dichloro-10-[(4-methoxyphenyl)methylidene]anthracen-9-one
SMILESCOc1ccc(C=C2c3cccc(Cl)c3C(=O)c3c(Cl)cccc32)cc1
InChIInChI=1S/C22H14Cl2O2/c1-26-14-10-8-13(9-11-14)12-17-15-4-2-6-18(23)20(15)22(25)21-16(17)5-3-7-19(21)24/h2-12H,1H3
InChIKeyGTPOBNVRQIXKDJ-UHFFFAOYSA-N
MW381.26 g/mol
LogP6.14
Rot. Bonds2

About 1,8-dichloro-10-[(4-methoxyphenyl)methylidene]anthracen-9-one

1,8-dichloro-10-[(4-methoxyphenyl)methylidene]anthracen-9-one (PubChem CID 46855479) has the molecular formula C22H14Cl2O2 and a molecular weight of 381.26 g/mol. Its IUPAC name is 1,8-dichloro-10-[(4-methoxyphenyl)methylidene]anthracen-9-one.

Molecular Properties

Compound Name1,8-dichloro-10-[(4-methoxyphenyl)methylidene]anthracen-9-one
PubChem CID46855479
Molecular FormulaC22H14Cl2O2
Molecular Weight381.26 g/mol
Exact Mass380.04
IUPAC Name1,8-dichloro-10-[(4-methoxyphenyl)methylidene]anthracen-9-one
SMILESCOc1ccc(C=C2c3cccc(Cl)c3C(=O)c3c(Cl)cccc32)cc1
InChIInChI=1S/C22H14Cl2O2/c1-26-14-10-8-13(9-11-14)12-17-15-4-2-6-18(23)20(15)22(25)21-16(17)5-3-7-19(21)24/h2-12H,1H3
InChIKeyGTPOBNVRQIXKDJ-UHFFFAOYSA-N
XLogP6.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.26
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_quin_methide(10)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,8-dichloro-10-[(4-methoxyphenyl)methylidene]anthracen-9-one?
The IUPAC name of 1,8-dichloro-10-[(4-methoxyphenyl)methylidene]anthracen-9-one (CID 46855479) is 1,8-dichloro-10-[(4-methoxyphenyl)methylidene]anthracen-9-one.
What is the SMILES notation for 1,8-dichloro-10-[(4-methoxyphenyl)methylidene]anthracen-9-one?
The canonical SMILES for 1,8-dichloro-10-[(4-methoxyphenyl)methylidene]anthracen-9-one is COc1ccc(C=C2c3cccc(Cl)c3C(=O)c3c(Cl)cccc32)cc1.
What is the InChIKey of 1,8-dichloro-10-[(4-methoxyphenyl)methylidene]anthracen-9-one?
The InChIKey is GTPOBNVRQIXKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2O2/c1-26-14-10-8-13(9-11-14)12-17-15-4-2-6-18(23)20(15)22(25)21-16(17)5-3-7-19(21)24/h2-12H,1H3.
What are the key properties of 1,8-dichloro-10-[(4-methoxyphenyl)methylidene]anthracen-9-one?
1,8-dichloro-10-[(4-methoxyphenyl)methylidene]anthracen-9-one has a molecular weight of 381.26 g/mol, XLogP of 6.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dichloro-10-[(4-methoxyphenyl)methylidene]anthracen-9-one is sourced from PubChem (CID 46855479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).