3-[3,4-bis(prop-2-enoxy)phenyl]-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one;3-[3,4-bis(prop-2-enoxy)phenyl]propanoic acid

C40H48N2O8 — CID 167560593

IUPAC3-[3,4-bis(prop-2-enoxy)phenyl]-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one;3-[3,4-bis(prop-2-enoxy)phenyl]propanoic acid
SMILESC=CCOc1ccc(CCC(=O)N2CCN(c3ccc(O)cc3)CC2)cc1OCC=C.C=CCOc1ccc(CCC(=O)O)cc1OCC=C
InChIInChI=1S/C25H30N2O4.C15H18O4/c1-3-17-30-23-11-5-20(19-24(23)31-18-4-2)6-12-25(29)27-15-13-26(14-16-27)21-7-9-22(28)10-8-21;1-3-9-18-13-7-5-12(6-8-15(16)17)11-14(13)19-10-4-2/h3-5,7-11,19,28H,1-2,6,12-18H2;3-5,7,11H,1-2,6,8-10H2,(H,16,17)
InChIKeyDPJPXNDQWGBMBN-UHFFFAOYSA-N
MW684.83 g/mol
LogP6.64
Rot. Bonds19

About 3-[3,4-bis(prop-2-enoxy)phenyl]-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one;3-[3,4-bis(prop-2-enoxy)phenyl]propanoic acid

3-[3,4-bis(prop-2-enoxy)phenyl]-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one;3-[3,4-bis(prop-2-enoxy)phenyl]propanoic acid (PubChem CID 167560593) has the molecular formula C40H48N2O8 and a molecular weight of 684.83 g/mol. Its IUPAC name is 3-[3,4-bis(prop-2-enoxy)phenyl]-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one;3-[3,4-bis(prop-2-enoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,4-bis(prop-2-enoxy)phenyl]-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one;3-[3,4-bis(prop-2-enoxy)phenyl]propanoic acid
PubChem CID167560593
Molecular FormulaC40H48N2O8
Molecular Weight684.83 g/mol
Exact Mass684.34
IUPAC Name3-[3,4-bis(prop-2-enoxy)phenyl]-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one;3-[3,4-bis(prop-2-enoxy)phenyl]propanoic acid
SMILESC=CCOc1ccc(CCC(=O)N2CCN(c3ccc(O)cc3)CC2)cc1OCC=C.C=CCOc1ccc(CCC(=O)O)cc1OCC=C
InChIInChI=1S/C25H30N2O4.C15H18O4/c1-3-17-30-23-11-5-20(19-24(23)31-18-4-2)6-12-25(29)27-15-13-26(14-16-27)21-7-9-22(28)10-8-21;1-3-9-18-13-7-5-12(6-8-15(16)17)11-14(13)19-10-4-2/h3-5,7-11,19,28H,1-2,6,12-18H2;3-5,7,11H,1-2,6,8-10H2,(H,16,17)
InChIKeyDPJPXNDQWGBMBN-UHFFFAOYSA-N
XLogP6.64
TPSA118.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.83
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[3,4-bis(prop-2-enoxy)phenyl]-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one;3-[3,4-bis(prop-2-enoxy)phenyl]propanoic acid with MolForge

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Related Compounds

3-(3-amino-4-prop-2-enoxyphenyl)-1-piperidin-1-ylpropan-1-one
CID 82153393
3-(3,4-dimethoxyphenyl)-1-[4-(4-methylphenyl)piperazin-1-yl]propan-1-one
CID 113075310
prop-2-enyl 4-[3-(3,4-dimethoxyphenyl)propanoyl]piperazine-1-carboxylate
CID 108569790
3-(3-amino-4-prop-2-enoxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 82153381
3-bromo-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one
CID 113385212
3-[4-[2-[4-[4-(difluoromethyl)phenyl]piperazin-1-yl]-2-oxoethoxy]phenyl]propanoic acid
CID 142845009
1-pyrrolidin-1-yl-3-(4-pyrrolidin-1-ylphenyl)propan-1-one
CID 110647409
3-(3-ethoxy-4-prop-2-enoxyphenyl)-N-ethylpropanamide
CID 58655109
1-[4-(4-hydroxyphenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 8779416
3-(3-amino-4-prop-2-enoxyphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 82153379
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 757895
3-(3-methylphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 127121714

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-bis(prop-2-enoxy)phenyl]-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one;3-[3,4-bis(prop-2-enoxy)phenyl]propanoic acid?
The IUPAC name of 3-[3,4-bis(prop-2-enoxy)phenyl]-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one;3-[3,4-bis(prop-2-enoxy)phenyl]propanoic acid (CID 167560593) is 3-[3,4-bis(prop-2-enoxy)phenyl]-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one;3-[3,4-bis(prop-2-enoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-[3,4-bis(prop-2-enoxy)phenyl]-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one;3-[3,4-bis(prop-2-enoxy)phenyl]propanoic acid?
The canonical SMILES for 3-[3,4-bis(prop-2-enoxy)phenyl]-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one;3-[3,4-bis(prop-2-enoxy)phenyl]propanoic acid is C=CCOc1ccc(CCC(=O)N2CCN(c3ccc(O)cc3)CC2)cc1OCC=C.C=CCOc1ccc(CCC(=O)O)cc1OCC=C.
What is the InChIKey of 3-[3,4-bis(prop-2-enoxy)phenyl]-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one;3-[3,4-bis(prop-2-enoxy)phenyl]propanoic acid?
The InChIKey is DPJPXNDQWGBMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4.C15H18O4/c1-3-17-30-23-11-5-20(19-24(23)31-18-4-2)6-12-25(29)27-15-13-26(14-16-27)21-7-9-22(28)10-8-21;1-3-9-18-13-7-5-12(6-8-15(16)17)11-14(13)19-10-4-2/h3-5,7-11,19,28H,1-2,6,12-18H2;3-5,7,11H,1-2,6,8-10H2,(H,16,17).
What are the key properties of 3-[3,4-bis(prop-2-enoxy)phenyl]-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one;3-[3,4-bis(prop-2-enoxy)phenyl]propanoic acid?
3-[3,4-bis(prop-2-enoxy)phenyl]-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one;3-[3,4-bis(prop-2-enoxy)phenyl]propanoic acid has a molecular weight of 684.83 g/mol, XLogP of 6.64, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-bis(prop-2-enoxy)phenyl]-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one;3-[3,4-bis(prop-2-enoxy)phenyl]propanoic acid is sourced from PubChem (CID 167560593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).