3-[(4-acetamidophenyl)methyl]-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid

C27H23NO7 — CID 54143604

IUPAC3-[(4-acetamidophenyl)methyl]-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid
SMILESCOc1ccc(C(=O)C(Cc2ccc(NC(C)=O)cc2)=C(C(=O)O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C27H23NO7/c1-16(29)28-20-8-3-17(4-9-20)13-22(26(30)18-5-10-21(33-2)11-6-18)25(27(31)32)19-7-12-23-24(14-19)35-15-34-23/h3-12,14H,13,15H2,1-2H3,(H,28,29)(H,31,32)
InChIKeyOCUILRUINFKWQH-UHFFFAOYSA-N
MW473.48 g/mol
LogP4.35
Rot. Bonds8

About 3-[(4-acetamidophenyl)methyl]-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid

3-[(4-acetamidophenyl)methyl]-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid (PubChem CID 54143604) has the molecular formula C27H23NO7 and a molecular weight of 473.48 g/mol. Its IUPAC name is 3-[(4-acetamidophenyl)methyl]-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name3-[(4-acetamidophenyl)methyl]-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid
PubChem CID54143604
Molecular FormulaC27H23NO7
Molecular Weight473.48 g/mol
Exact Mass473.15
IUPAC Name3-[(4-acetamidophenyl)methyl]-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid
SMILESCOc1ccc(C(=O)C(Cc2ccc(NC(C)=O)cc2)=C(C(=O)O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C27H23NO7/c1-16(29)28-20-8-3-17(4-9-20)13-22(26(30)18-5-10-21(33-2)11-6-18)25(27(31)32)19-7-12-23-24(14-19)35-15-34-23/h3-12,14H,13,15H2,1-2H3,(H,28,29)(H,31,32)
InChIKeyOCUILRUINFKWQH-UHFFFAOYSA-N
XLogP4.35
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 54.35
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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Related Compounds

2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(4-propan-2-yloxyphenyl)methyl]but-2-enoic acid
CID 54556040
(Z)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(2,4,5-trimethoxyphenyl)methyl]but-2-enoic acid
CID 10696917
(Z)-2,4-bis(1,3-benzodioxol-5-yl)-3-benzyl-4-oxobut-2-enoic acid
CID 10502742
2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoate
CID 56947086
4-acetamido-N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]benzamide
CID 46286319
(Z)-2-(1,3-benzodioxol-5-yl)-3-benzyl-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid
CID 10503929
(Z)-3-benzyl-2-(3-methoxyphenyl)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 10763625
sodium (Z)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(pyridin-3-ylmethyl)but-2-enoate
CID 139758202
N-[4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108665869
1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 13263263
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-methoxyphenyl)oxamide
CID 4037055
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-methoxybenzoate
CID 2510669

Frequently Asked Questions

What is the IUPAC name of 3-[(4-acetamidophenyl)methyl]-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid?
The IUPAC name of 3-[(4-acetamidophenyl)methyl]-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid (CID 54143604) is 3-[(4-acetamidophenyl)methyl]-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid.
What is the SMILES notation for 3-[(4-acetamidophenyl)methyl]-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid?
The canonical SMILES for 3-[(4-acetamidophenyl)methyl]-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid is COc1ccc(C(=O)C(Cc2ccc(NC(C)=O)cc2)=C(C(=O)O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 3-[(4-acetamidophenyl)methyl]-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid?
The InChIKey is OCUILRUINFKWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO7/c1-16(29)28-20-8-3-17(4-9-20)13-22(26(30)18-5-10-21(33-2)11-6-18)25(27(31)32)19-7-12-23-24(14-19)35-15-34-23/h3-12,14H,13,15H2,1-2H3,(H,28,29)(H,31,32).
What are the key properties of 3-[(4-acetamidophenyl)methyl]-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid?
3-[(4-acetamidophenyl)methyl]-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid has a molecular weight of 473.48 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-acetamidophenyl)methyl]-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 54143604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).