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

C31H32O9 — CID 10768977

IUPAC(Z)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(3,4,5-triethoxyphenyl)methyl]but-2-enoic acid
SMILESCCOc1cc(C/C(C(=O)c2ccc(OC)cc2)=C(/C(=O)O)c2ccc3c(c2)OCO3)cc(OCC)c1OCC
InChIInChI=1S/C31H32O9/c1-5-36-26-15-19(16-27(37-6-2)30(26)38-7-3)14-23(29(32)20-8-11-22(35-4)12-9-20)28(31(33)34)21-10-13-24-25(17-21)40-18-39-24/h8-13,15-17H,5-7,14,18H2,1-4H3,(H,33,34)/b28-23-
InChIKeyAHERKCIMQFPCMG-NFFVHWSESA-N
MW548.59 g/mol
LogP5.58
Rot. Bonds13

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

(Z)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(3,4,5-triethoxyphenyl)methyl]but-2-enoic acid (PubChem CID 10768977) has the molecular formula C31H32O9 and a molecular weight of 548.59 g/mol. Its IUPAC name is (Z)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(3,4,5-triethoxyphenyl)methyl]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(3,4,5-triethoxyphenyl)methyl]but-2-enoic acid
PubChem CID10768977
Molecular FormulaC31H32O9
Molecular Weight548.59 g/mol
Exact Mass548.20
IUPAC Name(Z)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(3,4,5-triethoxyphenyl)methyl]but-2-enoic acid
SMILESCCOc1cc(C/C(C(=O)c2ccc(OC)cc2)=C(/C(=O)O)c2ccc3c(c2)OCO3)cc(OCC)c1OCC
InChIInChI=1S/C31H32O9/c1-5-36-26-15-19(16-27(37-6-2)30(26)38-7-3)14-23(29(32)20-8-11-22(35-4)12-9-20)28(31(33)34)21-10-13-24-25(17-21)40-18-39-24/h8-13,15-17H,5-7,14,18H2,1-4H3,(H,33,34)/b28-23-
InChIKeyAHERKCIMQFPCMG-NFFVHWSESA-N
XLogP5.58
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.59
LogP ≤ 55.58
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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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(3,4,5-triethoxyphenyl)methyl]but-2-enoic acid?
The IUPAC name of (Z)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(3,4,5-triethoxyphenyl)methyl]but-2-enoic acid (CID 10768977) is (Z)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(3,4,5-triethoxyphenyl)methyl]but-2-enoic acid.
What is the SMILES notation for (Z)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(3,4,5-triethoxyphenyl)methyl]but-2-enoic acid?
The canonical SMILES for (Z)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(3,4,5-triethoxyphenyl)methyl]but-2-enoic acid is CCOc1cc(C/C(C(=O)c2ccc(OC)cc2)=C(/C(=O)O)c2ccc3c(c2)OCO3)cc(OCC)c1OCC.
What is the InChIKey of (Z)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(3,4,5-triethoxyphenyl)methyl]but-2-enoic acid?
The InChIKey is AHERKCIMQFPCMG-NFFVHWSESA-N. The full InChI is InChI=1S/C31H32O9/c1-5-36-26-15-19(16-27(37-6-2)30(26)38-7-3)14-23(29(32)20-8-11-22(35-4)12-9-20)28(31(33)34)21-10-13-24-25(17-21)40-18-39-24/h8-13,15-17H,5-7,14,18H2,1-4H3,(H,33,34)/b28-23-.
What are the key properties of (Z)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(3,4,5-triethoxyphenyl)methyl]but-2-enoic acid?
(Z)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(3,4,5-triethoxyphenyl)methyl]but-2-enoic acid has a molecular weight of 548.59 g/mol, XLogP of 5.58, 13 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-[(3,4,5-triethoxyphenyl)methyl]but-2-enoic acid is sourced from PubChem (CID 10768977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).