(Z)-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)-4-oxobut-2-enoic acid

C26H24O5 — CID 10549815

IUPAC(Z)-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)-4-oxobut-2-enoic acid
SMILESCOc1ccc(C/C(C(=O)c2ccc(OC)cc2)=C(/C(=O)O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H24O5/c1-17-4-8-19(9-5-17)24(26(28)29)23(16-18-6-12-21(30-2)13-7-18)25(27)20-10-14-22(31-3)15-11-20/h4-15H,16H2,1-3H3,(H,28,29)/b24-23-
InChIKeyFOAKJFNGPFUCCS-VHXPQNKSSA-N
MW416.47 g/mol
LogP4.98
Rot. Bonds8

About (Z)-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)-4-oxobut-2-enoic acid

(Z)-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)-4-oxobut-2-enoic acid (PubChem CID 10549815) has the molecular formula C26H24O5 and a molecular weight of 416.47 g/mol. Its IUPAC name is (Z)-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)-4-oxobut-2-enoic acid
PubChem CID10549815
Molecular FormulaC26H24O5
Molecular Weight416.47 g/mol
Exact Mass416.16
IUPAC Name(Z)-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)-4-oxobut-2-enoic acid
SMILESCOc1ccc(C/C(C(=O)c2ccc(OC)cc2)=C(/C(=O)O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H24O5/c1-17-4-8-19(9-5-17)24(26(28)29)23(16-18-6-12-21(30-2)13-7-18)25(27)20-10-14-22(31-3)15-11-20/h4-15H,16H2,1-3H3,(H,28,29)/b24-23-
InChIKeyFOAKJFNGPFUCCS-VHXPQNKSSA-N
XLogP4.98
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (Z)-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)-4-oxobut-2-enoic acid (CID 10549815) is (Z)-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)-4-oxobut-2-enoic acid is COc1ccc(C/C(C(=O)c2ccc(OC)cc2)=C(/C(=O)O)c2ccc(C)cc2)cc1.
What is the InChIKey of (Z)-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)-4-oxobut-2-enoic acid?
The InChIKey is FOAKJFNGPFUCCS-VHXPQNKSSA-N. The full InChI is InChI=1S/C26H24O5/c1-17-4-8-19(9-5-17)24(26(28)29)23(16-18-6-12-21(30-2)13-7-18)25(27)20-10-14-22(31-3)15-11-20/h4-15H,16H2,1-3H3,(H,28,29)/b24-23-.
What are the key properties of (Z)-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)-4-oxobut-2-enoic acid?
(Z)-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)-4-oxobut-2-enoic acid has a molecular weight of 416.47 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 10549815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).