2-[bis(2-chloroethyl)aminomethyl]-4-methylidene-1,5-bis[4-(2-methylpropoxy)phenyl]pentane-1,5-dione

C31H41Cl2NO4 — CID 3063832

IUPAC2-[bis(2-chloroethyl)aminomethyl]-4-methylidene-1,5-bis[4-(2-methylpropoxy)phenyl]pentane-1,5-dione
SMILESC=C(CC(CN(CCCl)CCCl)C(=O)c1ccc(OCC(C)C)cc1)C(=O)c1ccc(OCC(C)C)cc1
InChIInChI=1S/C31H41Cl2NO4/c1-22(2)20-37-28-10-6-25(7-11-28)30(35)24(5)18-27(19-34(16-14-32)17-15-33)31(36)26-8-12-29(13-9-26)38-21-23(3)4/h6-13,22-23,27H,5,14-21H2,1-4H3
InChIKeyDENXVAVMNLUOKM-UHFFFAOYSA-N
MW562.58 g/mol
LogP7.16
Rot. Bonds18

About 2-[bis(2-chloroethyl)aminomethyl]-4-methylidene-1,5-bis[4-(2-methylpropoxy)phenyl]pentane-1,5-dione

2-[bis(2-chloroethyl)aminomethyl]-4-methylidene-1,5-bis[4-(2-methylpropoxy)phenyl]pentane-1,5-dione (PubChem CID 3063832) has the molecular formula C31H41Cl2NO4 and a molecular weight of 562.58 g/mol. Its IUPAC name is 2-[bis(2-chloroethyl)aminomethyl]-4-methylidene-1,5-bis[4-(2-methylpropoxy)phenyl]pentane-1,5-dione.

Molecular Properties

Compound Name2-[bis(2-chloroethyl)aminomethyl]-4-methylidene-1,5-bis[4-(2-methylpropoxy)phenyl]pentane-1,5-dione
PubChem CID3063832
Molecular FormulaC31H41Cl2NO4
Molecular Weight562.58 g/mol
Exact Mass561.24
IUPAC Name2-[bis(2-chloroethyl)aminomethyl]-4-methylidene-1,5-bis[4-(2-methylpropoxy)phenyl]pentane-1,5-dione
SMILESC=C(CC(CN(CCCl)CCCl)C(=O)c1ccc(OCC(C)C)cc1)C(=O)c1ccc(OCC(C)C)cc1
InChIInChI=1S/C31H41Cl2NO4/c1-22(2)20-37-28-10-6-25(7-11-28)30(35)24(5)18-27(19-34(16-14-32)17-15-33)31(36)26-8-12-29(13-9-26)38-21-23(3)4/h6-13,22-23,27H,5,14-21H2,1-4H3
InChIKeyDENXVAVMNLUOKM-UHFFFAOYSA-N
XLogP7.16
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.58
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,5-bis[bis(2-chloroethyl)aminomethyl]-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione
CID 4872619
(2S,5S)-2,5-bis[bis(2-chloroethyl)aminomethyl]-1,6-bis(4-methoxyphenyl)hexane-1,6-dione
CID 98332379
(2S,7S)-2,7-bis[bis(2-chloroethyl)aminomethyl]-1,8-bis(4-propoxyphenyl)octane-1,8-dione
CID 99659374
1-[4-(2-methylpropoxy)phenyl]ethanone
CID 2063678
2,5-bis(diethylaminomethyl)-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione
CID 3094843
2-chloro-2,2-difluoro-1-[4-(2-methylpropoxy)phenyl]ethanone
CID 171367486
N-(2-hydroxypropyl)-N-methyl-4-(2-methylpropoxy)benzamide
CID 55061119
4-(2-methylpropoxy)-N'-[4-(2-methylpropoxy)benzoyl]benzohydrazide
CID 4937273
N,N-diethyl-4-(2-methylpropoxy)benzamide
CID 60635917
2-(diethylamino)ethyl 4-(2-methylpropoxy)benzoate
CID 27483
(4-methylphenyl)-[4-(2-methylpropoxy)phenyl]methanone
CID 786610
(4-methoxyphenyl)-[4-(2-methylpropoxy)phenyl]methanone
CID 5023093

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-chloroethyl)aminomethyl]-4-methylidene-1,5-bis[4-(2-methylpropoxy)phenyl]pentane-1,5-dione?
The IUPAC name of 2-[bis(2-chloroethyl)aminomethyl]-4-methylidene-1,5-bis[4-(2-methylpropoxy)phenyl]pentane-1,5-dione (CID 3063832) is 2-[bis(2-chloroethyl)aminomethyl]-4-methylidene-1,5-bis[4-(2-methylpropoxy)phenyl]pentane-1,5-dione.
What is the SMILES notation for 2-[bis(2-chloroethyl)aminomethyl]-4-methylidene-1,5-bis[4-(2-methylpropoxy)phenyl]pentane-1,5-dione?
The canonical SMILES for 2-[bis(2-chloroethyl)aminomethyl]-4-methylidene-1,5-bis[4-(2-methylpropoxy)phenyl]pentane-1,5-dione is C=C(CC(CN(CCCl)CCCl)C(=O)c1ccc(OCC(C)C)cc1)C(=O)c1ccc(OCC(C)C)cc1.
What is the InChIKey of 2-[bis(2-chloroethyl)aminomethyl]-4-methylidene-1,5-bis[4-(2-methylpropoxy)phenyl]pentane-1,5-dione?
The InChIKey is DENXVAVMNLUOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41Cl2NO4/c1-22(2)20-37-28-10-6-25(7-11-28)30(35)24(5)18-27(19-34(16-14-32)17-15-33)31(36)26-8-12-29(13-9-26)38-21-23(3)4/h6-13,22-23,27H,5,14-21H2,1-4H3.
What are the key properties of 2-[bis(2-chloroethyl)aminomethyl]-4-methylidene-1,5-bis[4-(2-methylpropoxy)phenyl]pentane-1,5-dione?
2-[bis(2-chloroethyl)aminomethyl]-4-methylidene-1,5-bis[4-(2-methylpropoxy)phenyl]pentane-1,5-dione has a molecular weight of 562.58 g/mol, XLogP of 7.16, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-chloroethyl)aminomethyl]-4-methylidene-1,5-bis[4-(2-methylpropoxy)phenyl]pentane-1,5-dione is sourced from PubChem (CID 3063832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).