3-[4-[3-[[[4-[(E)-2-chloroethenyl]-1,3-dimethyl-5-[(Z)-prop-1-enyl]pyrrole-2-carbonyl]amino]methyl]-5-methylphenoxy]-2-ethylphenyl]propanoic acid

C31H35ClN2O4 — CID 143058754

About 3-[4-[3-[[[4-[(E)-2-chloroethenyl]-1,3-dimethyl-5-[(Z)-prop-1-enyl]pyrrole-2-carbonyl]amino]methyl]-5-methylphenoxy]-2-ethylphenyl]propanoic acid

3-[4-[3-[[[4-[(E)-2-chloroethenyl]-1,3-dimethyl-5-[(Z)-prop-1-enyl]pyrrole-2-carbonyl]amino]methyl]-5-methylphenoxy]-2-ethylphenyl]propanoic acid (PubChem CID 143058754) has the molecular formula C31H35ClN2O4 and a molecular weight of 535.08 g/mol. Its IUPAC name is 3-[4-[3-[[[4-[(E)-2-chloroethenyl]-1,3-dimethyl-5-[(Z)-prop-1-enyl]pyrrole-2-carbonyl]amino]methyl]-5-methylphenoxy]-2-ethylphenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[3-[[[4-[(E)-2-chloroethenyl]-1,3-dimethyl-5-[(Z)-prop-1-enyl]pyrrole-2-carbonyl]amino]methyl]-5-methylphenoxy]-2-ethylphenyl]propanoic acid
• PubChem CID: 143058754
• Molecular Formula: C31H35ClN2O4
• Molecular Weight: 535.08 g/mol
• Exact Mass: 534.23
• IUPAC Name: 3-[4-[3-[[[4-[(E)-2-chloroethenyl]-1,3-dimethyl-5-[(Z)-prop-1-enyl]pyrrole-2-carbonyl]amino]methyl]-5-methylphenoxy]-2-ethylphenyl]propanoic acid
• SMILES: C/C=C\c1c(/C=C/Cl)c(C)c(C(=O)NCc2cc(C)cc(Oc3ccc(CCC(=O)O)c(CC)c3)c2)n1C
• InChI: InChI=1S/C31H35ClN2O4/c1-6-8-28-27(13-14-32)21(4)30(34(28)5)31(37)33-19-22-15-20(3)16-26(17-22)38-25-11-9-24(10-12-29(35)36)23(7-2)18-25/h6,8-9,11,13-18H,7,10,12,19H2,1-5H3,(H,33,37)(H,35,36)/b8-6-,14-13+
• InChIKey: JVVHUVFUXAIPOE-INQIEHEISA-N
• XLogP: 7.19
• TPSA: 80.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.08
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[[[4-[(E)-2-chloroethenyl]-1,3-dimethyl-5-[(Z)-prop-1-enyl]pyrrole-2-carbonyl]amino]methyl]-5-methylphenoxy]-2-ethylphenyl]propanoic acid?

The IUPAC name of 3-[4-[3-[[[4-[(E)-2-chloroethenyl]-1,3-dimethyl-5-[(Z)-prop-1-enyl]pyrrole-2-carbonyl]amino]methyl]-5-methylphenoxy]-2-ethylphenyl]propanoic acid (CID 143058754) is 3-[4-[3-[[[4-[(E)-2-chloroethenyl]-1,3-dimethyl-5-[(Z)-prop-1-enyl]pyrrole-2-carbonyl]amino]methyl]-5-methylphenoxy]-2-ethylphenyl]propanoic acid.

What is the SMILES notation for 3-[4-[3-[[[4-[(E)-2-chloroethenyl]-1,3-dimethyl-5-[(Z)-prop-1-enyl]pyrrole-2-carbonyl]amino]methyl]-5-methylphenoxy]-2-ethylphenyl]propanoic acid?

The canonical SMILES for 3-[4-[3-[[[4-[(E)-2-chloroethenyl]-1,3-dimethyl-5-[(Z)-prop-1-enyl]pyrrole-2-carbonyl]amino]methyl]-5-methylphenoxy]-2-ethylphenyl]propanoic acid is C/C=C\c1c(/C=C/Cl)c(C)c(C(=O)NCc2cc(C)cc(Oc3ccc(CCC(=O)O)c(CC)c3)c2)n1C.

What is the InChIKey of 3-[4-[3-[[[4-[(E)-2-chloroethenyl]-1,3-dimethyl-5-[(Z)-prop-1-enyl]pyrrole-2-carbonyl]amino]methyl]-5-methylphenoxy]-2-ethylphenyl]propanoic acid?

The InChIKey is JVVHUVFUXAIPOE-INQIEHEISA-N. The full InChI is InChI=1S/C31H35ClN2O4/c1-6-8-28-27(13-14-32)21(4)30(34(28)5)31(37)33-19-22-15-20(3)16-26(17-22)38-25-11-9-24(10-12-29(35)36)23(7-2)18-25/h6,8-9,11,13-18H,7,10,12,19H2,1-5H3,(H,33,37)(H,35,36)/b8-6-,14-13+.

What are the key properties of 3-[4-[3-[[[4-[(E)-2-chloroethenyl]-1,3-dimethyl-5-[(Z)-prop-1-enyl]pyrrole-2-carbonyl]amino]methyl]-5-methylphenoxy]-2-ethylphenyl]propanoic acid?

3-[4-[3-[[[4-[(E)-2-chloroethenyl]-1,3-dimethyl-5-[(Z)-prop-1-enyl]pyrrole-2-carbonyl]amino]methyl]-5-methylphenoxy]-2-ethylphenyl]propanoic acid has a molecular weight of 535.08 g/mol, XLogP of 7.19, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[[[4-[(E)-2-chloroethenyl]-1,3-dimethyl-5-[(Z)-prop-1-enyl]pyrrole-2-carbonyl]amino]methyl]-5-methylphenoxy]-2-ethylphenyl]propanoic acid is sourced from PubChem (CID 143058754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).