(Z)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(2,4,5-trimethoxyphenyl)methyl]but-2-enoic acid

C28H26O9 — CID 10696917

IUPAC(Z)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(2,4,5-trimethoxyphenyl)methyl]but-2-enoic acid
SMILESCOc1ccc(C(=O)/C(Cc2cc(OC)c(OC)cc2OC)=C(\C(=O)O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C28H26O9/c1-32-19-8-5-16(6-9-19)27(29)20(11-18-13-23(34-3)24(35-4)14-22(18)33-2)26(28(30)31)17-7-10-21-25(12-17)37-15-36-21/h5-10,12-14H,11,15H2,1-4H3,(H,30,31)/b26-20-
InChIKeyBIZKKXIKGGTLNM-QOMWVZHYSA-N
MW506.51 g/mol
LogP4.41
Rot. Bonds10

About (Z)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(2,4,5-trimethoxyphenyl)methyl]but-2-enoic acid

(Z)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(2,4,5-trimethoxyphenyl)methyl]but-2-enoic acid (PubChem CID 10696917) has the molecular formula C28H26O9 and a molecular weight of 506.51 g/mol. Its IUPAC name is (Z)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(2,4,5-trimethoxyphenyl)methyl]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(2,4,5-trimethoxyphenyl)methyl]but-2-enoic acid
PubChem CID10696917
Molecular FormulaC28H26O9
Molecular Weight506.51 g/mol
Exact Mass506.16
IUPAC Name(Z)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(2,4,5-trimethoxyphenyl)methyl]but-2-enoic acid
SMILESCOc1ccc(C(=O)/C(Cc2cc(OC)c(OC)cc2OC)=C(\C(=O)O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C28H26O9/c1-32-19-8-5-16(6-9-19)27(29)20(11-18-13-23(34-3)24(35-4)14-22(18)33-2)26(28(30)31)17-7-10-21-25(12-17)37-15-36-21/h5-10,12-14H,11,15H2,1-4H3,(H,30,31)/b26-20-
InChIKeyBIZKKXIKGGTLNM-QOMWVZHYSA-N
XLogP4.41
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.51
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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
3-[(4-acetamidophenyl)methyl]-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 54143604
2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoate
CID 56947086
4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-oxobut-2-enoic acid
CID 56995470
(Z)-2,4-bis(1,3-benzodioxol-5-yl)-3-benzyl-4-oxobut-2-enoic acid
CID 10502742
4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-methoxy-2-(2-methoxy-2-oxoethoxy)phenyl]methyl]-4-oxobut-2-enoic acid
CID 57086183
sodium;(E)-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid;hydride
CID 173284736
1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 13263263
sodium (Z)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(pyridin-3-ylmethyl)but-2-enoate
CID 139758202
(Z)-2-(1,3-benzodioxol-5-yl)-3-benzyl-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid
CID 10503929
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2637857
1-(1,3-benzodioxol-5-yl)propan-2-yl 4-methoxybenzoate
CID 23250623

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(2,4,5-trimethoxyphenyl)methyl]but-2-enoic acid?
The IUPAC name of (Z)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(2,4,5-trimethoxyphenyl)methyl]but-2-enoic acid (CID 10696917) is (Z)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(2,4,5-trimethoxyphenyl)methyl]but-2-enoic acid.
What is the SMILES notation for (Z)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(2,4,5-trimethoxyphenyl)methyl]but-2-enoic acid?
The canonical SMILES for (Z)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(2,4,5-trimethoxyphenyl)methyl]but-2-enoic acid is COc1ccc(C(=O)/C(Cc2cc(OC)c(OC)cc2OC)=C(\C(=O)O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (Z)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(2,4,5-trimethoxyphenyl)methyl]but-2-enoic acid?
The InChIKey is BIZKKXIKGGTLNM-QOMWVZHYSA-N. The full InChI is InChI=1S/C28H26O9/c1-32-19-8-5-16(6-9-19)27(29)20(11-18-13-23(34-3)24(35-4)14-22(18)33-2)26(28(30)31)17-7-10-21-25(12-17)37-15-36-21/h5-10,12-14H,11,15H2,1-4H3,(H,30,31)/b26-20-.
What are the key properties of (Z)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(2,4,5-trimethoxyphenyl)methyl]but-2-enoic acid?
(Z)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(2,4,5-trimethoxyphenyl)methyl]but-2-enoic acid has a molecular weight of 506.51 g/mol, XLogP of 4.41, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(2,4,5-trimethoxyphenyl)methyl]but-2-enoic acid is sourced from PubChem (CID 10696917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).