(Z)-3-benzyl-2-(3-methoxyphenyl)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid

C25H22O5 — CID 10763625

IUPAC(Z)-3-benzyl-2-(3-methoxyphenyl)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid
SMILESCOc1ccc(C(=O)/C(Cc2ccccc2)=C(\C(=O)O)c2cccc(OC)c2)cc1
InChIInChI=1S/C25H22O5/c1-29-20-13-11-18(12-14-20)24(26)22(15-17-7-4-3-5-8-17)23(25(27)28)19-9-6-10-21(16-19)30-2/h3-14,16H,15H2,1-2H3,(H,27,28)/b23-22-
InChIKeyBWXHXPRFGDLFDG-FCQUAONHSA-N
MW402.45 g/mol
LogP4.67
Rot. Bonds8

About (Z)-3-benzyl-2-(3-methoxyphenyl)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid

(Z)-3-benzyl-2-(3-methoxyphenyl)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid (PubChem CID 10763625) has the molecular formula C25H22O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is (Z)-3-benzyl-2-(3-methoxyphenyl)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-benzyl-2-(3-methoxyphenyl)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid
PubChem CID10763625
Molecular FormulaC25H22O5
Molecular Weight402.45 g/mol
Exact Mass402.15
IUPAC Name(Z)-3-benzyl-2-(3-methoxyphenyl)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid
SMILESCOc1ccc(C(=O)/C(Cc2ccccc2)=C(\C(=O)O)c2cccc(OC)c2)cc1
InChIInChI=1S/C25H22O5/c1-29-20-13-11-18(12-14-20)24(26)22(15-17-7-4-3-5-8-17)23(25(27)28)19-9-6-10-21(16-19)30-2/h3-14,16H,15H2,1-2H3,(H,27,28)/b23-22-
InChIKeyBWXHXPRFGDLFDG-FCQUAONHSA-N
XLogP4.67
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.67
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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Related Compounds

2-(2,1,3-benzoxadiazol-5-yl)-3-benzyl-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 57271280
2-(2,1,3-benzothiadiazol-5-yl)-3-[(3-methoxyphenyl)methyl]-4-oxo-4-(4-phenylmethoxyphenyl)but-2-enoic acid
CID 56992215
2-(2,1,3-benzoxadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(4-phenylmethoxyphenyl)methyl]but-2-enoic acid
CID 57106647
2-(2,1,3-benzoxadiazol-5-yl)-3-[[3-(dimethylamino)phenyl]methyl]-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 57113090
2-(2,1,3-benzothiadiazol-5-yl)-4-(3,4-dimethoxyphenyl)-3-[(3-methoxyphenyl)methyl]-4-oxobut-2-enoic acid
CID 57029444
2-(2,1,3-benzoxadiazol-5-yl)-3-[(4-ethoxycarbonylphenyl)methyl]-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 57248883
sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[(3-methoxyphenyl)methyl]-4-oxobut-2-enoate
CID 23705869
2-(2,1,3-benzoxadiazol-5-yl)-4-(4-methoxyphenyl)-3-[(4-nitrophenyl)methyl]-4-oxobut-2-enoic acid
CID 57196459
2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(4-propan-2-yloxyphenyl)methyl]but-2-enoic acid
CID 54556040
2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(quinoxalin-6-ylmethyl)but-2-enoic acid
CID 57268203
2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(thiophen-2-ylmethyl)but-2-enoic acid
CID 74953225
1-(3-methoxyphenyl)-2-naphthalen-2-ylethane-1,2-dione
CID 170457473

Frequently Asked Questions

What is the IUPAC name of (Z)-3-benzyl-2-(3-methoxyphenyl)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-3-benzyl-2-(3-methoxyphenyl)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid (CID 10763625) is (Z)-3-benzyl-2-(3-methoxyphenyl)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-3-benzyl-2-(3-methoxyphenyl)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-3-benzyl-2-(3-methoxyphenyl)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid is COc1ccc(C(=O)/C(Cc2ccccc2)=C(\C(=O)O)c2cccc(OC)c2)cc1.
What is the InChIKey of (Z)-3-benzyl-2-(3-methoxyphenyl)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid?
The InChIKey is BWXHXPRFGDLFDG-FCQUAONHSA-N. The full InChI is InChI=1S/C25H22O5/c1-29-20-13-11-18(12-14-20)24(26)22(15-17-7-4-3-5-8-17)23(25(27)28)19-9-6-10-21(16-19)30-2/h3-14,16H,15H2,1-2H3,(H,27,28)/b23-22-.
What are the key properties of (Z)-3-benzyl-2-(3-methoxyphenyl)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid?
(Z)-3-benzyl-2-(3-methoxyphenyl)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid has a molecular weight of 402.45 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-benzyl-2-(3-methoxyphenyl)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 10763625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).