3-(6-chloro-1,3-benzodioxol-5-yl)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoic acid

C25H18Cl2N2O7 — CID 70030291

About 3-(6-chloro-1,3-benzodioxol-5-yl)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoic acid

3-(6-chloro-1,3-benzodioxol-5-yl)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoic acid (PubChem CID 70030291) has the molecular formula C25H18Cl2N2O7 and a molecular weight of 529.33 g/mol. Its IUPAC name is 3-(6-chloro-1,3-benzodioxol-5-yl)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-(6-chloro-1,3-benzodioxol-5-yl)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoic acid
• PubChem CID: 70030291
• Molecular Formula: C25H18Cl2N2O7
• Molecular Weight: 529.33 g/mol
• Exact Mass: 528.05
• IUPAC Name: 3-(6-chloro-1,3-benzodioxol-5-yl)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoic acid
• SMILES: O=C(O)C(=Cc1cc2c(cc1Cl)OCO2)NC(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Cl
• InChI: InChI=1S/C25H18Cl2N2O7/c26-18-10-22-21(35-12-36-22)9-15(18)8-20(25(33)34)29-24(32)17-5-4-14(7-19(17)27)23(31)28-11-13-2-1-3-16(30)6-13/h1-10,30H,11-12H2,(H,28,31)(H,29,32)(H,33,34)
• InChIKey: BWABWWNCFTWQBC-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 134.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.33
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-1,3-benzodioxol-5-yl)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoic acid?

The IUPAC name of 3-(6-chloro-1,3-benzodioxol-5-yl)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoic acid (CID 70030291) is 3-(6-chloro-1,3-benzodioxol-5-yl)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoic acid.

What is the SMILES notation for 3-(6-chloro-1,3-benzodioxol-5-yl)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoic acid?

The canonical SMILES for 3-(6-chloro-1,3-benzodioxol-5-yl)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoic acid is O=C(O)C(=Cc1cc2c(cc1Cl)OCO2)NC(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Cl.

What is the InChIKey of 3-(6-chloro-1,3-benzodioxol-5-yl)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoic acid?

The InChIKey is BWABWWNCFTWQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N2O7/c26-18-10-22-21(35-12-36-22)9-15(18)8-20(25(33)34)29-24(32)17-5-4-14(7-19(17)27)23(31)28-11-13-2-1-3-16(30)6-13/h1-10,30H,11-12H2,(H,28,31)(H,29,32)(H,33,34).

What are the key properties of 3-(6-chloro-1,3-benzodioxol-5-yl)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoic acid?

3-(6-chloro-1,3-benzodioxol-5-yl)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoic acid has a molecular weight of 529.33 g/mol, XLogP of 4.21, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-chloro-1,3-benzodioxol-5-yl)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoic acid is sourced from PubChem (CID 70030291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).