4-[[2-methoxy-4-[(E)-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]phenoxy]methyl]benzoic acid

C29H24O6S — CID 22025534

IUPAC4-[[2-methoxy-4-[(E)-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]phenoxy]methyl]benzoic acid
SMILESCOc1ccc(-c2cccs2)cc1/C=C/C(=O)c1ccc(OCc2ccc(C(=O)O)cc2)c(OC)c1
InChIInChI=1S/C29H24O6S/c1-33-25-13-11-23(28-4-3-15-36-28)16-22(25)9-12-24(30)21-10-14-26(27(17-21)34-2)35-18-19-5-7-20(8-6-19)29(31)32/h3-17H,18H2,1-2H3,(H,31,32)/b12-9+
InChIKeyDTDUGPBPXCGQNB-FMIVXFBMSA-N
MW500.57 g/mol
LogP6.61
Rot. Bonds10

About 4-[[2-methoxy-4-[(E)-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]phenoxy]methyl]benzoic acid

4-[[2-methoxy-4-[(E)-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]phenoxy]methyl]benzoic acid (PubChem CID 22025534) has the molecular formula C29H24O6S and a molecular weight of 500.57 g/mol. Its IUPAC name is 4-[[2-methoxy-4-[(E)-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-methoxy-4-[(E)-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]phenoxy]methyl]benzoic acid
PubChem CID22025534
Molecular FormulaC29H24O6S
Molecular Weight500.57 g/mol
Exact Mass500.13
IUPAC Name4-[[2-methoxy-4-[(E)-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]phenoxy]methyl]benzoic acid
SMILESCOc1ccc(-c2cccs2)cc1/C=C/C(=O)c1ccc(OCc2ccc(C(=O)O)cc2)c(OC)c1
InChIInChI=1S/C29H24O6S/c1-33-25-13-11-23(28-4-3-15-36-28)16-22(25)9-12-24(30)21-10-14-26(27(17-21)34-2)35-18-19-5-7-20(8-6-19)29(31)32/h3-17H,18H2,1-2H3,(H,31,32)/b12-9+
InChIKeyDTDUGPBPXCGQNB-FMIVXFBMSA-N
XLogP6.61
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.57
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-[[2-methoxy-4-[(E)-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-methoxy-4-[(E)-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]phenoxy]methyl]benzoic acid (CID 22025534) is 4-[[2-methoxy-4-[(E)-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-methoxy-4-[(E)-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-methoxy-4-[(E)-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]phenoxy]methyl]benzoic acid is COc1ccc(-c2cccs2)cc1/C=C/C(=O)c1ccc(OCc2ccc(C(=O)O)cc2)c(OC)c1.
What is the InChIKey of 4-[[2-methoxy-4-[(E)-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]phenoxy]methyl]benzoic acid?
The InChIKey is DTDUGPBPXCGQNB-FMIVXFBMSA-N. The full InChI is InChI=1S/C29H24O6S/c1-33-25-13-11-23(28-4-3-15-36-28)16-22(25)9-12-24(30)21-10-14-26(27(17-21)34-2)35-18-19-5-7-20(8-6-19)29(31)32/h3-17H,18H2,1-2H3,(H,31,32)/b12-9+.
What are the key properties of 4-[[2-methoxy-4-[(E)-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]phenoxy]methyl]benzoic acid?
4-[[2-methoxy-4-[(E)-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]phenoxy]methyl]benzoic acid has a molecular weight of 500.57 g/mol, XLogP of 6.61, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methoxy-4-[(E)-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 22025534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).