2,5-bis[bis(2-chloroethyl)aminomethyl]-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione

C32H44Cl4N2O4 — CID 4872619

IUPAC2,5-bis[bis(2-chloroethyl)aminomethyl]-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione
SMILESCCOc1ccc(C(=O)C(CCC(CN(CCCl)CCCl)C(=O)c2ccc(OCC)cc2)CN(CCCl)CCCl)cc1
InChIInChI=1S/C32H44Cl4N2O4/c1-3-41-29-11-7-25(8-12-29)31(39)27(23-37(19-15-33)20-16-34)5-6-28(24-38(21-17-35)22-18-36)32(40)26-9-13-30(14-10-26)42-4-2/h7-14,27-28H,3-6,15-24H2,1-2H3
InChIKeySXOQHFJIXJGCGJ-UHFFFAOYSA-N
MW662.53 g/mol
LogP7.12
Rot. Bonds23

About 2,5-bis[bis(2-chloroethyl)aminomethyl]-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione

2,5-bis[bis(2-chloroethyl)aminomethyl]-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione (PubChem CID 4872619) has the molecular formula C32H44Cl4N2O4 and a molecular weight of 662.53 g/mol. Its IUPAC name is 2,5-bis[bis(2-chloroethyl)aminomethyl]-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione.

Molecular Properties

Compound Name2,5-bis[bis(2-chloroethyl)aminomethyl]-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione
PubChem CID4872619
Molecular FormulaC32H44Cl4N2O4
Molecular Weight662.53 g/mol
Exact Mass660.21
IUPAC Name2,5-bis[bis(2-chloroethyl)aminomethyl]-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione
SMILESCCOc1ccc(C(=O)C(CCC(CN(CCCl)CCCl)C(=O)c2ccc(OCC)cc2)CN(CCCl)CCCl)cc1
InChIInChI=1S/C32H44Cl4N2O4/c1-3-41-29-11-7-25(8-12-29)31(39)27(23-37(19-15-33)20-16-34)5-6-28(24-38(21-17-35)22-18-36)32(40)26-9-13-30(14-10-26)42-4-2/h7-14,27-28H,3-6,15-24H2,1-2H3
InChIKeySXOQHFJIXJGCGJ-UHFFFAOYSA-N
XLogP7.12
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.53
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2S,5S)-2,5-bis[bis(2-chloroethyl)aminomethyl]-1,6-bis(4-methoxyphenyl)hexane-1,6-dione
CID 98332379
2,5-bis(diethylaminomethyl)-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione
CID 3094843
(2S,7S)-2,7-bis[bis(2-chloroethyl)aminomethyl]-1,8-bis(4-propoxyphenyl)octane-1,8-dione
CID 99659374
2,5-bis[(dimethylamino)methyl]-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione
CID 3705952
2-[bis(2-chloroethyl)aminomethyl]-4-methylidene-1,5-bis[4-(2-methylpropoxy)phenyl]pentane-1,5-dione
CID 3063832
N-(2-chloroethyl)-4-ethoxy-N-ethylbenzamide
CID 63395634
1,6-bis(4-ethoxyphenyl)-2,5-bis(morpholin-4-ium-4-ylmethyl)hexane-1,6-dione
CID 4555483
[7-[(diethylazaniumyl)methyl]-2-(4-ethoxybenzoyl)-8-(4-ethoxyphenyl)-8-oxooctyl]-diethylazanium dichloride
CID 44658399
(2S,5S)-2,5-bis[(dimethylamino)methyl]-1,6-bis(4-methoxyphenyl)hexane-1,6-dione
CID 40877312
(2R,4R)-2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-ethoxyphenyl)pentane-1,5-dione
CID 97292408
4-(4-ethoxyphenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79414442
N-(1-chloropropan-2-yl)-4-ethoxy-N-methylbenzamide
CID 104555583

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[bis(2-chloroethyl)aminomethyl]-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione?
The IUPAC name of 2,5-bis[bis(2-chloroethyl)aminomethyl]-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione (CID 4872619) is 2,5-bis[bis(2-chloroethyl)aminomethyl]-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione.
What is the SMILES notation for 2,5-bis[bis(2-chloroethyl)aminomethyl]-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione?
The canonical SMILES for 2,5-bis[bis(2-chloroethyl)aminomethyl]-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione is CCOc1ccc(C(=O)C(CCC(CN(CCCl)CCCl)C(=O)c2ccc(OCC)cc2)CN(CCCl)CCCl)cc1.
What is the InChIKey of 2,5-bis[bis(2-chloroethyl)aminomethyl]-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione?
The InChIKey is SXOQHFJIXJGCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44Cl4N2O4/c1-3-41-29-11-7-25(8-12-29)31(39)27(23-37(19-15-33)20-16-34)5-6-28(24-38(21-17-35)22-18-36)32(40)26-9-13-30(14-10-26)42-4-2/h7-14,27-28H,3-6,15-24H2,1-2H3.
What are the key properties of 2,5-bis[bis(2-chloroethyl)aminomethyl]-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione?
2,5-bis[bis(2-chloroethyl)aminomethyl]-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione has a molecular weight of 662.53 g/mol, XLogP of 7.12, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[bis(2-chloroethyl)aminomethyl]-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione is sourced from PubChem (CID 4872619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).