2-chloro-3-(3,4-dimethoxyanilino)-8,8-dimethyl-6,7-dihydro-5H-anthracene-1,4-dione;3-chloro-2-(3,4-dimethoxyanilino)-8,8-dimethyl-6,7-dihydro-5H-anthracene-1,4-dione

C48H48Cl2N2O8 — CID 86575033

IUPAC2-chloro-3-(3,4-dimethoxyanilino)-8,8-dimethyl-6,7-dihydro-5H-anthracene-1,4-dione;3-chloro-2-(3,4-dimethoxyanilino)-8,8-dimethyl-6,7-dihydro-5H-anthracene-1,4-dione
SMILESCOc1ccc(NC2=C(Cl)C(=O)c3cc4c(cc3C2=O)C(C)(C)CCC4)cc1OC.COc1ccc(NC2=C(Cl)C(=O)c3cc4c(cc3C2=O)CCCC4(C)C)cc1OC
InChIInChI=1S/2C24H24ClNO4/c1-24(2)9-5-6-13-10-15-16(12-17(13)24)22(27)20(25)21(23(15)28)26-14-7-8-18(29-3)19(11-14)30-4;1-24(2)9-5-6-13-10-15-16(12-17(13)24)23(28)21(20(25)22(15)27)26-14-7-8-18(29-3)19(11-14)30-4/h2*7-8,10-12,26H,5-6,9H2,1-4H3
InChIKeyJKAFYUSJBSIKHY-UHFFFAOYSA-N
MW851.82 g/mol
LogP10.52
Rot. Bonds8

About 2-chloro-3-(3,4-dimethoxyanilino)-8,8-dimethyl-6,7-dihydro-5H-anthracene-1,4-dione;3-chloro-2-(3,4-dimethoxyanilino)-8,8-dimethyl-6,7-dihydro-5H-anthracene-1,4-dione

2-chloro-3-(3,4-dimethoxyanilino)-8,8-dimethyl-6,7-dihydro-5H-anthracene-1,4-dione;3-chloro-2-(3,4-dimethoxyanilino)-8,8-dimethyl-6,7-dihydro-5H-anthracene-1,4-dione (PubChem CID 86575033) has the molecular formula C48H48Cl2N2O8 and a molecular weight of 851.82 g/mol. Its IUPAC name is 2-chloro-3-(3,4-dimethoxyanilino)-8,8-dimethyl-6,7-dihydro-5H-anthracene-1,4-dione;3-chloro-2-(3,4-dimethoxyanilino)-8,8-dimethyl-6,7-dihydro-5H-anthracene-1,4-dione.

Molecular Properties

Compound Name2-chloro-3-(3,4-dimethoxyanilino)-8,8-dimethyl-6,7-dihydro-5H-anthracene-1,4-dione;3-chloro-2-(3,4-dimethoxyanilino)-8,8-dimethyl-6,7-dihydro-5H-anthracene-1,4-dione
PubChem CID86575033
Molecular FormulaC48H48Cl2N2O8
Molecular Weight851.82 g/mol
Exact Mass850.28
IUPAC Name2-chloro-3-(3,4-dimethoxyanilino)-8,8-dimethyl-6,7-dihydro-5H-anthracene-1,4-dione;3-chloro-2-(3,4-dimethoxyanilino)-8,8-dimethyl-6,7-dihydro-5H-anthracene-1,4-dione
SMILESCOc1ccc(NC2=C(Cl)C(=O)c3cc4c(cc3C2=O)C(C)(C)CCC4)cc1OC.COc1ccc(NC2=C(Cl)C(=O)c3cc4c(cc3C2=O)CCCC4(C)C)cc1OC
InChIInChI=1S/2C24H24ClNO4/c1-24(2)9-5-6-13-10-15-16(12-17(13)24)22(27)20(25)21(23(15)28)26-14-7-8-18(29-3)19(11-14)30-4;1-24(2)9-5-6-13-10-15-16(12-17(13)24)23(28)21(20(25)22(15)27)26-14-7-8-18(29-3)19(11-14)30-4/h2*7-8,10-12,26H,5-6,9H2,1-4H3
InChIKeyJKAFYUSJBSIKHY-UHFFFAOYSA-N
XLogP10.52
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.82
LogP ≤ 510.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

Analyze 2-chloro-3-(3,4-dimethoxyanilino)-8,8-dimethyl-6,7-dihydro-5H-anthracene-1,4-dione;3-chloro-2-(3,4-dimethoxyanilino)-8,8-dimethyl-6,7-dihydro-5H-anthracene-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(3,4-dimethoxyanilino)-8,8-dimethyl-6,7-dihydro-5H-anthracene-1,4-dione;3-chloro-2-(3,4-dimethoxyanilino)-8,8-dimethyl-6,7-dihydro-5H-anthracene-1,4-dione?
The IUPAC name of 2-chloro-3-(3,4-dimethoxyanilino)-8,8-dimethyl-6,7-dihydro-5H-anthracene-1,4-dione;3-chloro-2-(3,4-dimethoxyanilino)-8,8-dimethyl-6,7-dihydro-5H-anthracene-1,4-dione (CID 86575033) is 2-chloro-3-(3,4-dimethoxyanilino)-8,8-dimethyl-6,7-dihydro-5H-anthracene-1,4-dione;3-chloro-2-(3,4-dimethoxyanilino)-8,8-dimethyl-6,7-dihydro-5H-anthracene-1,4-dione.
What is the SMILES notation for 2-chloro-3-(3,4-dimethoxyanilino)-8,8-dimethyl-6,7-dihydro-5H-anthracene-1,4-dione;3-chloro-2-(3,4-dimethoxyanilino)-8,8-dimethyl-6,7-dihydro-5H-anthracene-1,4-dione?
The canonical SMILES for 2-chloro-3-(3,4-dimethoxyanilino)-8,8-dimethyl-6,7-dihydro-5H-anthracene-1,4-dione;3-chloro-2-(3,4-dimethoxyanilino)-8,8-dimethyl-6,7-dihydro-5H-anthracene-1,4-dione is COc1ccc(NC2=C(Cl)C(=O)c3cc4c(cc3C2=O)C(C)(C)CCC4)cc1OC.COc1ccc(NC2=C(Cl)C(=O)c3cc4c(cc3C2=O)CCCC4(C)C)cc1OC.
What is the InChIKey of 2-chloro-3-(3,4-dimethoxyanilino)-8,8-dimethyl-6,7-dihydro-5H-anthracene-1,4-dione;3-chloro-2-(3,4-dimethoxyanilino)-8,8-dimethyl-6,7-dihydro-5H-anthracene-1,4-dione?
The InChIKey is JKAFYUSJBSIKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H24ClNO4/c1-24(2)9-5-6-13-10-15-16(12-17(13)24)22(27)20(25)21(23(15)28)26-14-7-8-18(29-3)19(11-14)30-4;1-24(2)9-5-6-13-10-15-16(12-17(13)24)23(28)21(20(25)22(15)27)26-14-7-8-18(29-3)19(11-14)30-4/h2*7-8,10-12,26H,5-6,9H2,1-4H3.
What are the key properties of 2-chloro-3-(3,4-dimethoxyanilino)-8,8-dimethyl-6,7-dihydro-5H-anthracene-1,4-dione;3-chloro-2-(3,4-dimethoxyanilino)-8,8-dimethyl-6,7-dihydro-5H-anthracene-1,4-dione?
2-chloro-3-(3,4-dimethoxyanilino)-8,8-dimethyl-6,7-dihydro-5H-anthracene-1,4-dione;3-chloro-2-(3,4-dimethoxyanilino)-8,8-dimethyl-6,7-dihydro-5H-anthracene-1,4-dione has a molecular weight of 851.82 g/mol, XLogP of 10.52, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(3,4-dimethoxyanilino)-8,8-dimethyl-6,7-dihydro-5H-anthracene-1,4-dione;3-chloro-2-(3,4-dimethoxyanilino)-8,8-dimethyl-6,7-dihydro-5H-anthracene-1,4-dione is sourced from PubChem (CID 86575033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).