3-[2-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid

C36H34ClN3O8S — CID 19314434

About 3-[2-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid

3-[2-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid (PubChem CID 19314434) has the molecular formula C36H34ClN3O8S and a molecular weight of 704.20 g/mol. Its IUPAC name is 3-[2-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid.

Molecular Properties

• Compound Name: 3-[2-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid
• PubChem CID: 19314434
• Molecular Formula: C36H34ClN3O8S
• Molecular Weight: 704.20 g/mol
• Exact Mass: 703.18
• IUPAC Name: 3-[2-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)NC(=O)c2ccccc2)c1)C(=O)Nc1cc(C(=O)O)ccc1Cl
• InChI: InChI=1S/C36H34ClN3O8S/c1-5-31(35(43)39-27-19-23(36(44)45)14-15-26(27)37)49-25-13-9-12-24(20-25)38-34(42)28(40-33(41)22-10-7-6-8-11-22)16-21-17-29(46-2)32(48-4)30(18-21)47-3/h6-20,31H,5H2,1-4H3,(H,38,42)(H,39,43)(H,40,41)(H,44,45)/b28-16+
• InChIKey: XGEKFOKUDMQZJX-LQKURTRISA-N
• XLogP: 6.98
• TPSA: 152.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.20
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid?

The IUPAC name of 3-[2-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid (CID 19314434) is 3-[2-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid.

What is the SMILES notation for 3-[2-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid?

The canonical SMILES for 3-[2-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid is CCC(Sc1cccc(NC(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)NC(=O)c2ccccc2)c1)C(=O)Nc1cc(C(=O)O)ccc1Cl.

What is the InChIKey of 3-[2-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid?

The InChIKey is XGEKFOKUDMQZJX-LQKURTRISA-N. The full InChI is InChI=1S/C36H34ClN3O8S/c1-5-31(35(43)39-27-19-23(36(44)45)14-15-26(27)37)49-25-13-9-12-24(20-25)38-34(42)28(40-33(41)22-10-7-6-8-11-22)16-21-17-29(46-2)32(48-4)30(18-21)47-3/h6-20,31H,5H2,1-4H3,(H,38,42)(H,39,43)(H,40,41)(H,44,45)/b28-16+.

What are the key properties of 3-[2-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid?

3-[2-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid has a molecular weight of 704.20 g/mol, XLogP of 6.98, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid is sourced from PubChem (CID 19314434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).