2-[bis(2-chloroethyl)amino-(3,4-dimethylphenyl)methyl]-1,4-dihydroxyanthracene-9,10-dione

C27H25Cl2NO4 — CID 122190615

IUPAC2-[bis(2-chloroethyl)amino-(3,4-dimethylphenyl)methyl]-1,4-dihydroxyanthracene-9,10-dione
SMILESCc1ccc(C(c2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)N(CCCl)CCCl)cc1C
InChIInChI=1S/C27H25Cl2NO4/c1-15-7-8-17(13-16(15)2)24(30(11-9-28)12-10-29)20-14-21(31)22-23(27(20)34)26(33)19-6-4-3-5-18(19)25(22)32/h3-8,13-14,24,31,34H,9-12H2,1-2H3
InChIKeyFHZJFKJUZSGYRT-UHFFFAOYSA-N
MW498.41 g/mol
LogP5.36
Rot. Bonds7

About 2-[bis(2-chloroethyl)amino-(3,4-dimethylphenyl)methyl]-1,4-dihydroxyanthracene-9,10-dione

2-[bis(2-chloroethyl)amino-(3,4-dimethylphenyl)methyl]-1,4-dihydroxyanthracene-9,10-dione (PubChem CID 122190615) has the molecular formula C27H25Cl2NO4 and a molecular weight of 498.41 g/mol. Its IUPAC name is 2-[bis(2-chloroethyl)amino-(3,4-dimethylphenyl)methyl]-1,4-dihydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name2-[bis(2-chloroethyl)amino-(3,4-dimethylphenyl)methyl]-1,4-dihydroxyanthracene-9,10-dione
PubChem CID122190615
Molecular FormulaC27H25Cl2NO4
Molecular Weight498.41 g/mol
Exact Mass497.12
IUPAC Name2-[bis(2-chloroethyl)amino-(3,4-dimethylphenyl)methyl]-1,4-dihydroxyanthracene-9,10-dione
SMILESCc1ccc(C(c2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)N(CCCl)CCCl)cc1C
InChIInChI=1S/C27H25Cl2NO4/c1-15-7-8-17(13-16(15)2)24(30(11-9-28)12-10-29)20-14-21(31)22-23(27(20)34)26(33)19-6-4-3-5-18(19)25(22)32/h3-8,13-14,24,31,34H,9-12H2,1-2H3
InChIKeyFHZJFKJUZSGYRT-UHFFFAOYSA-N
XLogP5.36
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.41
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-chloroethyl)amino-(3,4-dimethylphenyl)methyl]-1,4-dihydroxyanthracene-9,10-dione?
The IUPAC name of 2-[bis(2-chloroethyl)amino-(3,4-dimethylphenyl)methyl]-1,4-dihydroxyanthracene-9,10-dione (CID 122190615) is 2-[bis(2-chloroethyl)amino-(3,4-dimethylphenyl)methyl]-1,4-dihydroxyanthracene-9,10-dione.
What is the SMILES notation for 2-[bis(2-chloroethyl)amino-(3,4-dimethylphenyl)methyl]-1,4-dihydroxyanthracene-9,10-dione?
The canonical SMILES for 2-[bis(2-chloroethyl)amino-(3,4-dimethylphenyl)methyl]-1,4-dihydroxyanthracene-9,10-dione is Cc1ccc(C(c2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)N(CCCl)CCCl)cc1C.
What is the InChIKey of 2-[bis(2-chloroethyl)amino-(3,4-dimethylphenyl)methyl]-1,4-dihydroxyanthracene-9,10-dione?
The InChIKey is FHZJFKJUZSGYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2NO4/c1-15-7-8-17(13-16(15)2)24(30(11-9-28)12-10-29)20-14-21(31)22-23(27(20)34)26(33)19-6-4-3-5-18(19)25(22)32/h3-8,13-14,24,31,34H,9-12H2,1-2H3.
What are the key properties of 2-[bis(2-chloroethyl)amino-(3,4-dimethylphenyl)methyl]-1,4-dihydroxyanthracene-9,10-dione?
2-[bis(2-chloroethyl)amino-(3,4-dimethylphenyl)methyl]-1,4-dihydroxyanthracene-9,10-dione has a molecular weight of 498.41 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-chloroethyl)amino-(3,4-dimethylphenyl)methyl]-1,4-dihydroxyanthracene-9,10-dione is sourced from PubChem (CID 122190615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).