(E)-2-(1,3-benzodioxol-5-ylmethyl)-3-[2-[2-(carboxymethoxy)-4-methoxyphenyl]-3-propoxyphenyl]prop-2-enoic acid

C29H28O9 — CID 20638129

IUPAC(E)-2-(1,3-benzodioxol-5-ylmethyl)-3-[2-[2-(carboxymethoxy)-4-methoxyphenyl]-3-propoxyphenyl]prop-2-enoic acid
SMILESCCCOc1cccc(/C=C(\Cc2ccc3c(c2)OCO3)C(=O)O)c1-c1ccc(OC)cc1OCC(=O)O
InChIInChI=1S/C29H28O9/c1-3-11-35-24-6-4-5-19(28(24)22-9-8-21(34-2)15-25(22)36-16-27(30)31)14-20(29(32)33)12-18-7-10-23-26(13-18)38-17-37-23/h4-10,13-15H,3,11-12,16-17H2,1-2H3,(H,30,31)(H,32,33)/b20-14+
InChIKeyADMIFOASDQSJHY-XSFVSMFZSA-N
MW520.53 g/mol
LogP5.05
Rot. Bonds12

About (E)-2-(1,3-benzodioxol-5-ylmethyl)-3-[2-[2-(carboxymethoxy)-4-methoxyphenyl]-3-propoxyphenyl]prop-2-enoic acid

(E)-2-(1,3-benzodioxol-5-ylmethyl)-3-[2-[2-(carboxymethoxy)-4-methoxyphenyl]-3-propoxyphenyl]prop-2-enoic acid (PubChem CID 20638129) has the molecular formula C29H28O9 and a molecular weight of 520.53 g/mol. Its IUPAC name is (E)-2-(1,3-benzodioxol-5-ylmethyl)-3-[2-[2-(carboxymethoxy)-4-methoxyphenyl]-3-propoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-(1,3-benzodioxol-5-ylmethyl)-3-[2-[2-(carboxymethoxy)-4-methoxyphenyl]-3-propoxyphenyl]prop-2-enoic acid
PubChem CID20638129
Molecular FormulaC29H28O9
Molecular Weight520.53 g/mol
Exact Mass520.17
IUPAC Name(E)-2-(1,3-benzodioxol-5-ylmethyl)-3-[2-[2-(carboxymethoxy)-4-methoxyphenyl]-3-propoxyphenyl]prop-2-enoic acid
SMILESCCCOc1cccc(/C=C(\Cc2ccc3c(c2)OCO3)C(=O)O)c1-c1ccc(OC)cc1OCC(=O)O
InChIInChI=1S/C29H28O9/c1-3-11-35-24-6-4-5-19(28(24)22-9-8-21(34-2)15-25(22)36-16-27(30)31)14-20(29(32)33)12-18-7-10-23-26(13-18)38-17-37-23/h4-10,13-15H,3,11-12,16-17H2,1-2H3,(H,30,31)(H,32,33)/b20-14+
InChIKeyADMIFOASDQSJHY-XSFVSMFZSA-N
XLogP5.05
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.53
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[2-(2-hydroxy-4-methoxyphenyl)-3-propoxyphenyl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoate
CID 54051225
2-[4-methoxy-2-(methoxymethoxy)phenyl]-3-propoxybenzaldehyde
CID 22131273
3-[2-[2-[[2-(hydroxymethyl)phenyl]methoxy]-4-methoxyphenyl]phenyl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid
CID 54032441
5-[3-[2-(2,4-dimethoxyphenyl)phenyl]-2-methylprop-2-enyl]-1,3-benzodioxole
CID 57315688
3-[[2-[5-[(E)-3-(1,3-benzodioxol-5-yl)-2-carboxyprop-1-enyl]-2-butylimidazol-1-yl]-5-methoxyphenoxy]methyl]pyridine-4-carboxylic acid
CID 10167249
1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethoxyphenyl)propan-2-one
CID 46830515
(Z)-2-(1,3-benzodioxol-5-ylmethyl)-3-[3,5-dichloro-4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20583559
2-(1,3-benzodioxol-5-yl)-N-[(2,5-dimethoxyphenyl)methyl]-N-[(2-ethoxyphenyl)methyl]ethanamine;oxalic acid
CID 17367956
2-[[2-[4-[2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]-1-(cyclopropylmethyl)pyrazol-5-yl]-5-methoxyphenoxy]methyl]benzoic acid
CID 70008338
2-(1,3-benzodioxol-5-ylmethoxy)-4-methoxybenzamide
CID 18166105
1-(1,3-benzodioxol-5-yl)-4-(2-methoxyphenyl)-5-propoxy-1,3-dihydroindene-2,2-dicarboxylic acid
CID 67644215
N-(1,3-benzodioxol-5-yl)-2-(2-benzoyl-5-methoxyphenoxy)acetamide
CID 8932851

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzodioxol-5-ylmethyl)-3-[2-[2-(carboxymethoxy)-4-methoxyphenyl]-3-propoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-(1,3-benzodioxol-5-ylmethyl)-3-[2-[2-(carboxymethoxy)-4-methoxyphenyl]-3-propoxyphenyl]prop-2-enoic acid (CID 20638129) is (E)-2-(1,3-benzodioxol-5-ylmethyl)-3-[2-[2-(carboxymethoxy)-4-methoxyphenyl]-3-propoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-(1,3-benzodioxol-5-ylmethyl)-3-[2-[2-(carboxymethoxy)-4-methoxyphenyl]-3-propoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-(1,3-benzodioxol-5-ylmethyl)-3-[2-[2-(carboxymethoxy)-4-methoxyphenyl]-3-propoxyphenyl]prop-2-enoic acid is CCCOc1cccc(/C=C(\Cc2ccc3c(c2)OCO3)C(=O)O)c1-c1ccc(OC)cc1OCC(=O)O.
What is the InChIKey of (E)-2-(1,3-benzodioxol-5-ylmethyl)-3-[2-[2-(carboxymethoxy)-4-methoxyphenyl]-3-propoxyphenyl]prop-2-enoic acid?
The InChIKey is ADMIFOASDQSJHY-XSFVSMFZSA-N. The full InChI is InChI=1S/C29H28O9/c1-3-11-35-24-6-4-5-19(28(24)22-9-8-21(34-2)15-25(22)36-16-27(30)31)14-20(29(32)33)12-18-7-10-23-26(13-18)38-17-37-23/h4-10,13-15H,3,11-12,16-17H2,1-2H3,(H,30,31)(H,32,33)/b20-14+.
What are the key properties of (E)-2-(1,3-benzodioxol-5-ylmethyl)-3-[2-[2-(carboxymethoxy)-4-methoxyphenyl]-3-propoxyphenyl]prop-2-enoic acid?
(E)-2-(1,3-benzodioxol-5-ylmethyl)-3-[2-[2-(carboxymethoxy)-4-methoxyphenyl]-3-propoxyphenyl]prop-2-enoic acid has a molecular weight of 520.53 g/mol, XLogP of 5.05, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-benzodioxol-5-ylmethyl)-3-[2-[2-(carboxymethoxy)-4-methoxyphenyl]-3-propoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 20638129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).