[4-[bis(2-chloroethyl)amino]phenyl] 3-(1,4-dimethyl-2,5-dioxo-6-prop-2-enylcyclohex-3-en-1-yl)-3-methylbutanoate

C26H33Cl2NO4 — CID 18320829

IUPAC[4-[bis(2-chloroethyl)amino]phenyl] 3-(1,4-dimethyl-2,5-dioxo-6-prop-2-enylcyclohex-3-en-1-yl)-3-methylbutanoate
SMILESC=CCC1C(=O)C(C)=CC(=O)C1(C)C(C)(C)CC(=O)Oc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C26H33Cl2NO4/c1-6-7-21-24(32)18(2)16-22(30)26(21,5)25(3,4)17-23(31)33-20-10-8-19(9-11-20)29(14-12-27)15-13-28/h6,8-11,16,21H,1,7,12-15,17H2,2-5H3
InChIKeyHKSOBCYSJNTZTK-UHFFFAOYSA-N
MW494.46 g/mol
LogP5.59
Rot. Bonds11

About [4-[bis(2-chloroethyl)amino]phenyl] 3-(1,4-dimethyl-2,5-dioxo-6-prop-2-enylcyclohex-3-en-1-yl)-3-methylbutanoate

[4-[bis(2-chloroethyl)amino]phenyl] 3-(1,4-dimethyl-2,5-dioxo-6-prop-2-enylcyclohex-3-en-1-yl)-3-methylbutanoate (PubChem CID 18320829) has the molecular formula C26H33Cl2NO4 and a molecular weight of 494.46 g/mol. Its IUPAC name is [4-[bis(2-chloroethyl)amino]phenyl] 3-(1,4-dimethyl-2,5-dioxo-6-prop-2-enylcyclohex-3-en-1-yl)-3-methylbutanoate.

Molecular Properties

Compound Name[4-[bis(2-chloroethyl)amino]phenyl] 3-(1,4-dimethyl-2,5-dioxo-6-prop-2-enylcyclohex-3-en-1-yl)-3-methylbutanoate
PubChem CID18320829
Molecular FormulaC26H33Cl2NO4
Molecular Weight494.46 g/mol
Exact Mass493.18
IUPAC Name[4-[bis(2-chloroethyl)amino]phenyl] 3-(1,4-dimethyl-2,5-dioxo-6-prop-2-enylcyclohex-3-en-1-yl)-3-methylbutanoate
SMILESC=CCC1C(=O)C(C)=CC(=O)C1(C)C(C)(C)CC(=O)Oc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C26H33Cl2NO4/c1-6-7-21-24(32)18(2)16-22(30)26(21,5)25(3,4)17-23(31)33-20-10-8-19(9-11-20)29(14-12-27)15-13-28/h6,8-11,16,21H,1,7,12-15,17H2,2-5H3
InChIKeyHKSOBCYSJNTZTK-UHFFFAOYSA-N
XLogP5.59
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.46
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[bis(2-chloroethyl)amino]phenyl] 3-(1,4-dimethyl-2,5-dioxo-6-prop-2-enylcyclohex-3-en-1-yl)-3-methylbutanoate?
The IUPAC name of [4-[bis(2-chloroethyl)amino]phenyl] 3-(1,4-dimethyl-2,5-dioxo-6-prop-2-enylcyclohex-3-en-1-yl)-3-methylbutanoate (CID 18320829) is [4-[bis(2-chloroethyl)amino]phenyl] 3-(1,4-dimethyl-2,5-dioxo-6-prop-2-enylcyclohex-3-en-1-yl)-3-methylbutanoate.
What is the SMILES notation for [4-[bis(2-chloroethyl)amino]phenyl] 3-(1,4-dimethyl-2,5-dioxo-6-prop-2-enylcyclohex-3-en-1-yl)-3-methylbutanoate?
The canonical SMILES for [4-[bis(2-chloroethyl)amino]phenyl] 3-(1,4-dimethyl-2,5-dioxo-6-prop-2-enylcyclohex-3-en-1-yl)-3-methylbutanoate is C=CCC1C(=O)C(C)=CC(=O)C1(C)C(C)(C)CC(=O)Oc1ccc(N(CCCl)CCCl)cc1.
What is the InChIKey of [4-[bis(2-chloroethyl)amino]phenyl] 3-(1,4-dimethyl-2,5-dioxo-6-prop-2-enylcyclohex-3-en-1-yl)-3-methylbutanoate?
The InChIKey is HKSOBCYSJNTZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33Cl2NO4/c1-6-7-21-24(32)18(2)16-22(30)26(21,5)25(3,4)17-23(31)33-20-10-8-19(9-11-20)29(14-12-27)15-13-28/h6,8-11,16,21H,1,7,12-15,17H2,2-5H3.
What are the key properties of [4-[bis(2-chloroethyl)amino]phenyl] 3-(1,4-dimethyl-2,5-dioxo-6-prop-2-enylcyclohex-3-en-1-yl)-3-methylbutanoate?
[4-[bis(2-chloroethyl)amino]phenyl] 3-(1,4-dimethyl-2,5-dioxo-6-prop-2-enylcyclohex-3-en-1-yl)-3-methylbutanoate has a molecular weight of 494.46 g/mol, XLogP of 5.59, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis(2-chloroethyl)amino]phenyl] 3-(1,4-dimethyl-2,5-dioxo-6-prop-2-enylcyclohex-3-en-1-yl)-3-methylbutanoate is sourced from PubChem (CID 18320829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).