4-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[4-(2-methoxyethoxycarbonylamino)phenyl]propanoyl]amino]benzoic acid

C30H27ClFN7O7 — CID 175514042

About 4-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[4-(2-methoxyethoxycarbonylamino)phenyl]propanoyl]amino]benzoic acid

4-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[4-(2-methoxyethoxycarbonylamino)phenyl]propanoyl]amino]benzoic acid (PubChem CID 175514042) has the molecular formula C30H27ClFN7O7 and a molecular weight of 652.04 g/mol. Its IUPAC name is 4-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[4-(2-methoxyethoxycarbonylamino)phenyl]propanoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[4-(2-methoxyethoxycarbonylamino)phenyl]propanoyl]amino]benzoic acid
• PubChem CID: 175514042
• Molecular Formula: C30H27ClFN7O7
• Molecular Weight: 652.04 g/mol
• Exact Mass: 651.16
• IUPAC Name: 4-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[4-(2-methoxyethoxycarbonylamino)phenyl]propanoyl]amino]benzoic acid
• SMILES: COCCOC(=O)Nc1ccc(CC(NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)C(=O)Nc2ccc(C(=O)O)cc2)cc1
• InChI: InChI=1S/C30H27ClFN7O7/c1-45-14-15-46-30(44)35-21-6-2-18(3-7-21)16-24(28(41)34-20-8-4-19(5-9-20)29(42)43)36-26(40)13-10-22-25(39-17-33-37-38-39)12-11-23(31)27(22)32/h2-13,17,24H,14-16H2,1H3,(H,34,41)(H,35,44)(H,36,40)(H,42,43)/b13-10+
• InChIKey: XZOCAVLBLNLWMY-JLHYYAGUSA-N
• XLogP: 3.73
• TPSA: 186.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.04
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[4-(2-methoxyethoxycarbonylamino)phenyl]propanoyl]amino]benzoic acid?

The IUPAC name of 4-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[4-(2-methoxyethoxycarbonylamino)phenyl]propanoyl]amino]benzoic acid (CID 175514042) is 4-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[4-(2-methoxyethoxycarbonylamino)phenyl]propanoyl]amino]benzoic acid.

What is the SMILES notation for 4-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[4-(2-methoxyethoxycarbonylamino)phenyl]propanoyl]amino]benzoic acid?

The canonical SMILES for 4-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[4-(2-methoxyethoxycarbonylamino)phenyl]propanoyl]amino]benzoic acid is COCCOC(=O)Nc1ccc(CC(NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)C(=O)Nc2ccc(C(=O)O)cc2)cc1.

What is the InChIKey of 4-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[4-(2-methoxyethoxycarbonylamino)phenyl]propanoyl]amino]benzoic acid?

The InChIKey is XZOCAVLBLNLWMY-JLHYYAGUSA-N. The full InChI is InChI=1S/C30H27ClFN7O7/c1-45-14-15-46-30(44)35-21-6-2-18(3-7-21)16-24(28(41)34-20-8-4-19(5-9-20)29(42)43)36-26(40)13-10-22-25(39-17-33-37-38-39)12-11-23(31)27(22)32/h2-13,17,24H,14-16H2,1H3,(H,34,41)(H,35,44)(H,36,40)(H,42,43)/b13-10+.

What are the key properties of 4-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[4-(2-methoxyethoxycarbonylamino)phenyl]propanoyl]amino]benzoic acid?

4-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[4-(2-methoxyethoxycarbonylamino)phenyl]propanoyl]amino]benzoic acid has a molecular weight of 652.04 g/mol, XLogP of 3.73, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[4-(2-methoxyethoxycarbonylamino)phenyl]propanoyl]amino]benzoic acid is sourced from PubChem (CID 175514042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).