(10E)-1,5-dichloro-10-phenacylideneanthracen-9-one

C22H12Cl2O2 — CID 46854072

IUPAC(10E)-1,5-dichloro-10-phenacylideneanthracen-9-one
SMILESO=C(/C=C1\c2cccc(Cl)c2C(=O)c2cccc(Cl)c21)c1ccccc1
InChIInChI=1S/C22H12Cl2O2/c23-17-10-5-9-15-20(17)16(12-19(25)13-6-2-1-3-7-13)14-8-4-11-18(24)21(14)22(15)26/h1-12H/b16-12+
InChIKeyKCLAXYPBCWECQS-FOWTUZBSSA-N
MW379.24 g/mol
LogP5.85
Rot. Bonds2

About (10E)-1,5-dichloro-10-phenacylideneanthracen-9-one

(10E)-1,5-dichloro-10-phenacylideneanthracen-9-one (PubChem CID 46854072) has the molecular formula C22H12Cl2O2 and a molecular weight of 379.24 g/mol. Its IUPAC name is (10E)-1,5-dichloro-10-phenacylideneanthracen-9-one.

Molecular Properties

Compound Name(10E)-1,5-dichloro-10-phenacylideneanthracen-9-one
PubChem CID46854072
Molecular FormulaC22H12Cl2O2
Molecular Weight379.24 g/mol
Exact Mass378.02
IUPAC Name(10E)-1,5-dichloro-10-phenacylideneanthracen-9-one
SMILESO=C(/C=C1\c2cccc(Cl)c2C(=O)c2cccc(Cl)c21)c1ccccc1
InChIInChI=1S/C22H12Cl2O2/c23-17-10-5-9-15-20(17)16(12-19(25)13-6-2-1-3-7-13)14-8-4-11-18(24)21(14)22(15)26/h1-12H/b16-12+
InChIKeyKCLAXYPBCWECQS-FOWTUZBSSA-N
XLogP5.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.24
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (10E)-1,5-dichloro-10-phenacylideneanthracen-9-one?
The IUPAC name of (10E)-1,5-dichloro-10-phenacylideneanthracen-9-one (CID 46854072) is (10E)-1,5-dichloro-10-phenacylideneanthracen-9-one.
What is the SMILES notation for (10E)-1,5-dichloro-10-phenacylideneanthracen-9-one?
The canonical SMILES for (10E)-1,5-dichloro-10-phenacylideneanthracen-9-one is O=C(/C=C1\c2cccc(Cl)c2C(=O)c2cccc(Cl)c21)c1ccccc1.
What is the InChIKey of (10E)-1,5-dichloro-10-phenacylideneanthracen-9-one?
The InChIKey is KCLAXYPBCWECQS-FOWTUZBSSA-N. The full InChI is InChI=1S/C22H12Cl2O2/c23-17-10-5-9-15-20(17)16(12-19(25)13-6-2-1-3-7-13)14-8-4-11-18(24)21(14)22(15)26/h1-12H/b16-12+.
What are the key properties of (10E)-1,5-dichloro-10-phenacylideneanthracen-9-one?
(10E)-1,5-dichloro-10-phenacylideneanthracen-9-one has a molecular weight of 379.24 g/mol, XLogP of 5.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10E)-1,5-dichloro-10-phenacylideneanthracen-9-one is sourced from PubChem (CID 46854072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).