[4-[(1E,3E,4Z)-3-ethylidene-2-(3-hydroxypropyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]hexa-1,4-dienyl]phenyl] 2,2-dimethylpropanoate

C33H44N2O3 — CID 145430089

IUPAC[4-[(1E,3E,4Z)-3-ethylidene-2-(3-hydroxypropyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]hexa-1,4-dienyl]phenyl] 2,2-dimethylpropanoate
SMILESC/C=C\C(=C/C)\C(CCCO)=C(\c1ccc(OC(=O)C(C)(C)C)cc1)c1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C33H44N2O3/c1-7-10-25(8-2)30(11-9-24-36)31(27-14-18-29(19-15-27)38-32(37)33(3,4)5)26-12-16-28(17-13-26)35-22-20-34(6)21-23-35/h7-8,10,12-19,36H,9,11,20-24H2,1-6H3/b10-7-,25-8+,31-30+
InChIKeyWKPNQYSCRKMEIG-BYPFDOIBSA-N
MW516.73 g/mol
LogP6.49
Rot. Bonds9

About [4-[(1E,3E,4Z)-3-ethylidene-2-(3-hydroxypropyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]hexa-1,4-dienyl]phenyl] 2,2-dimethylpropanoate

[4-[(1E,3E,4Z)-3-ethylidene-2-(3-hydroxypropyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]hexa-1,4-dienyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 145430089) has the molecular formula C33H44N2O3 and a molecular weight of 516.73 g/mol. Its IUPAC name is [4-[(1E,3E,4Z)-3-ethylidene-2-(3-hydroxypropyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]hexa-1,4-dienyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[(1E,3E,4Z)-3-ethylidene-2-(3-hydroxypropyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]hexa-1,4-dienyl]phenyl] 2,2-dimethylpropanoate
PubChem CID145430089
Molecular FormulaC33H44N2O3
Molecular Weight516.73 g/mol
Exact Mass516.34
IUPAC Name[4-[(1E,3E,4Z)-3-ethylidene-2-(3-hydroxypropyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]hexa-1,4-dienyl]phenyl] 2,2-dimethylpropanoate
SMILESC/C=C\C(=C/C)\C(CCCO)=C(\c1ccc(OC(=O)C(C)(C)C)cc1)c1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C33H44N2O3/c1-7-10-25(8-2)30(11-9-24-36)31(27-14-18-29(19-15-27)38-32(37)33(3,4)5)26-12-16-28(17-13-26)35-22-20-34(6)21-23-35/h7-8,10,12-19,36H,9,11,20-24H2,1-6H3/b10-7-,25-8+,31-30+
InChIKeyWKPNQYSCRKMEIG-BYPFDOIBSA-N
XLogP6.49
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.73
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(1E,3E,4Z)-3-ethylidene-2-(3-hydroxypropyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]hexa-1,4-dienyl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[(1E,3E,4Z)-3-ethylidene-2-(3-hydroxypropyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]hexa-1,4-dienyl]phenyl] 2,2-dimethylpropanoate (CID 145430089) is [4-[(1E,3E,4Z)-3-ethylidene-2-(3-hydroxypropyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]hexa-1,4-dienyl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[(1E,3E,4Z)-3-ethylidene-2-(3-hydroxypropyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]hexa-1,4-dienyl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[(1E,3E,4Z)-3-ethylidene-2-(3-hydroxypropyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]hexa-1,4-dienyl]phenyl] 2,2-dimethylpropanoate is C/C=C\C(=C/C)\C(CCCO)=C(\c1ccc(OC(=O)C(C)(C)C)cc1)c1ccc(N2CCN(C)CC2)cc1.
What is the InChIKey of [4-[(1E,3E,4Z)-3-ethylidene-2-(3-hydroxypropyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]hexa-1,4-dienyl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is WKPNQYSCRKMEIG-BYPFDOIBSA-N. The full InChI is InChI=1S/C33H44N2O3/c1-7-10-25(8-2)30(11-9-24-36)31(27-14-18-29(19-15-27)38-32(37)33(3,4)5)26-12-16-28(17-13-26)35-22-20-34(6)21-23-35/h7-8,10,12-19,36H,9,11,20-24H2,1-6H3/b10-7-,25-8+,31-30+.
What are the key properties of [4-[(1E,3E,4Z)-3-ethylidene-2-(3-hydroxypropyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]hexa-1,4-dienyl]phenyl] 2,2-dimethylpropanoate?
[4-[(1E,3E,4Z)-3-ethylidene-2-(3-hydroxypropyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]hexa-1,4-dienyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 516.73 g/mol, XLogP of 6.49, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1E,3E,4Z)-3-ethylidene-2-(3-hydroxypropyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]hexa-1,4-dienyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 145430089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).