(E)-3-[4-[2-[[4-(3,4-diethoxyphenyl)-4-oxobutanoyl]amino]-6-phenyl-4-pyridinyl]phenyl]prop-2-enoic acid

C34H32N2O6 — CID 68980765

IUPAC(E)-3-[4-[2-[[4-(3,4-diethoxyphenyl)-4-oxobutanoyl]amino]-6-phenyl-4-pyridinyl]phenyl]prop-2-enoic acid
SMILESCCOc1ccc(C(=O)CCC(=O)Nc2cc(-c3ccc(/C=C/C(=O)O)cc3)cc(-c3ccccc3)n2)cc1OCC
InChIInChI=1S/C34H32N2O6/c1-3-41-30-17-15-26(21-31(30)42-4-2)29(37)16-18-33(38)36-32-22-27(20-28(35-32)25-8-6-5-7-9-25)24-13-10-23(11-14-24)12-19-34(39)40/h5-15,17,19-22H,3-4,16,18H2,1-2H3,(H,39,40)(H,35,36,38)/b19-12+
InChIKeyMWNOENSUSADCOW-XDHOZWIPSA-N
MW564.64 g/mol
LogP6.91
Rot. Bonds13

About (E)-3-[4-[2-[[4-(3,4-diethoxyphenyl)-4-oxobutanoyl]amino]-6-phenyl-4-pyridinyl]phenyl]prop-2-enoic acid

(E)-3-[4-[2-[[4-(3,4-diethoxyphenyl)-4-oxobutanoyl]amino]-6-phenyl-4-pyridinyl]phenyl]prop-2-enoic acid (PubChem CID 68980765) has the molecular formula C34H32N2O6 and a molecular weight of 564.64 g/mol. Its IUPAC name is (E)-3-[4-[2-[[4-(3,4-diethoxyphenyl)-4-oxobutanoyl]amino]-6-phenyl-4-pyridinyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[2-[[4-(3,4-diethoxyphenyl)-4-oxobutanoyl]amino]-6-phenyl-4-pyridinyl]phenyl]prop-2-enoic acid
PubChem CID68980765
Molecular FormulaC34H32N2O6
Molecular Weight564.64 g/mol
Exact Mass564.23
IUPAC Name(E)-3-[4-[2-[[4-(3,4-diethoxyphenyl)-4-oxobutanoyl]amino]-6-phenyl-4-pyridinyl]phenyl]prop-2-enoic acid
SMILESCCOc1ccc(C(=O)CCC(=O)Nc2cc(-c3ccc(/C=C/C(=O)O)cc3)cc(-c3ccccc3)n2)cc1OCC
InChIInChI=1S/C34H32N2O6/c1-3-41-30-17-15-26(21-31(30)42-4-2)29(37)16-18-33(38)36-32-22-27(20-28(35-32)25-8-6-5-7-9-25)24-13-10-23(11-14-24)12-19-34(39)40/h5-15,17,19-22H,3-4,16,18H2,1-2H3,(H,39,40)(H,35,36,38)/b19-12+
InChIKeyMWNOENSUSADCOW-XDHOZWIPSA-N
XLogP6.91
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.64
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-[[4-(3,4-diethoxyphenyl)-4-oxobutanoyl]amino]-6-phenyl-4-pyridinyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[2-[[4-(3,4-diethoxyphenyl)-4-oxobutanoyl]amino]-6-phenyl-4-pyridinyl]phenyl]prop-2-enoic acid (CID 68980765) is (E)-3-[4-[2-[[4-(3,4-diethoxyphenyl)-4-oxobutanoyl]amino]-6-phenyl-4-pyridinyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[2-[[4-(3,4-diethoxyphenyl)-4-oxobutanoyl]amino]-6-phenyl-4-pyridinyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[2-[[4-(3,4-diethoxyphenyl)-4-oxobutanoyl]amino]-6-phenyl-4-pyridinyl]phenyl]prop-2-enoic acid is CCOc1ccc(C(=O)CCC(=O)Nc2cc(-c3ccc(/C=C/C(=O)O)cc3)cc(-c3ccccc3)n2)cc1OCC.
What is the InChIKey of (E)-3-[4-[2-[[4-(3,4-diethoxyphenyl)-4-oxobutanoyl]amino]-6-phenyl-4-pyridinyl]phenyl]prop-2-enoic acid?
The InChIKey is MWNOENSUSADCOW-XDHOZWIPSA-N. The full InChI is InChI=1S/C34H32N2O6/c1-3-41-30-17-15-26(21-31(30)42-4-2)29(37)16-18-33(38)36-32-22-27(20-28(35-32)25-8-6-5-7-9-25)24-13-10-23(11-14-24)12-19-34(39)40/h5-15,17,19-22H,3-4,16,18H2,1-2H3,(H,39,40)(H,35,36,38)/b19-12+.
What are the key properties of (E)-3-[4-[2-[[4-(3,4-diethoxyphenyl)-4-oxobutanoyl]amino]-6-phenyl-4-pyridinyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[2-[[4-(3,4-diethoxyphenyl)-4-oxobutanoyl]amino]-6-phenyl-4-pyridinyl]phenyl]prop-2-enoic acid has a molecular weight of 564.64 g/mol, XLogP of 6.91, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-[[4-(3,4-diethoxyphenyl)-4-oxobutanoyl]amino]-6-phenyl-4-pyridinyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 68980765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).