acetonitrile;4-[[4-[[4-[[2-[[4-[[(Z)-2-fluoro-3-phenylprop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid

C43H37FN6O11 — CID 144684004

About acetonitrile;4-[[4-[[4-[[2-[[4-[[(Z)-2-fluoro-3-phenylprop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid

acetonitrile;4-[[4-[[4-[[2-[[4-[[(Z)-2-fluoro-3-phenylprop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid (PubChem CID 144684004) has the molecular formula C43H37FN6O11 and a molecular weight of 832.80 g/mol. Its IUPAC name is acetonitrile;4-[[4-[[4-[[2-[[4-[[(Z)-2-fluoro-3-phenylprop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid.

Molecular Properties

• Compound Name: acetonitrile;4-[[4-[[4-[[2-[[4-[[(Z)-2-fluoro-3-phenylprop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid
• PubChem CID: 144684004
• Molecular Formula: C43H37FN6O11
• Molecular Weight: 832.80 g/mol
• Exact Mass: 832.25
• IUPAC Name: acetonitrile;4-[[4-[[4-[[2-[[4-[[(Z)-2-fluoro-3-phenylprop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid
• SMILES: CC#N.COc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)CNC(=O)c4ccc(NC(=O)/C(F)=C/c5ccccc5)cc4)cc3)c(OC)c2O)ccc(C(=O)O)c1O
• InChI: InChI=1S/C41H34FN5O11.C2H3N/c1-57-35-30(18-16-27(33(35)49)39(53)47-31-19-17-28(41(55)56)34(50)36(31)58-2)46-38(52)24-10-12-25(13-11-24)44-32(48)21-43-37(51)23-8-14-26(15-9-23)45-40(54)29(42)20-22-6-4-3-5-7-22;1-2-3/h3-20,49-50H,21H2,1-2H3,(H,43,51)(H,44,48)(H,45,54)(H,46,52)(H,47,53)(H,55,56);1H3/b29-20-
• InChIKey: LBSCEIPDOBZLPQ-XVSWSKOJSA-N
• XLogP: 6.17
• TPSA: 265.51 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	832.80
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetonitrile;4-[[4-[[4-[[2-[[4-[[(Z)-2-fluoro-3-phenylprop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid?

The IUPAC name of acetonitrile;4-[[4-[[4-[[2-[[4-[[(Z)-2-fluoro-3-phenylprop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid (CID 144684004) is acetonitrile;4-[[4-[[4-[[2-[[4-[[(Z)-2-fluoro-3-phenylprop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid.

What is the SMILES notation for acetonitrile;4-[[4-[[4-[[2-[[4-[[(Z)-2-fluoro-3-phenylprop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid?

The canonical SMILES for acetonitrile;4-[[4-[[4-[[2-[[4-[[(Z)-2-fluoro-3-phenylprop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid is CC#N.COc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)CNC(=O)c4ccc(NC(=O)/C(F)=C/c5ccccc5)cc4)cc3)c(OC)c2O)ccc(C(=O)O)c1O.

What is the InChIKey of acetonitrile;4-[[4-[[4-[[2-[[4-[[(Z)-2-fluoro-3-phenylprop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid?

The InChIKey is LBSCEIPDOBZLPQ-XVSWSKOJSA-N. The full InChI is InChI=1S/C41H34FN5O11.C2H3N/c1-57-35-30(18-16-27(33(35)49)39(53)47-31-19-17-28(41(55)56)34(50)36(31)58-2)46-38(52)24-10-12-25(13-11-24)44-32(48)21-43-37(51)23-8-14-26(15-9-23)45-40(54)29(42)20-22-6-4-3-5-7-22;1-2-3/h3-20,49-50H,21H2,1-2H3,(H,43,51)(H,44,48)(H,45,54)(H,46,52)(H,47,53)(H,55,56);1H3/b29-20-;.

What are the key properties of acetonitrile;4-[[4-[[4-[[2-[[4-[[(Z)-2-fluoro-3-phenylprop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid?

acetonitrile;4-[[4-[[4-[[2-[[4-[[(Z)-2-fluoro-3-phenylprop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid has a molecular weight of 832.80 g/mol, XLogP of 6.17, 14 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;4-[[4-[[4-[[2-[[4-[[(Z)-2-fluoro-3-phenylprop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid is sourced from PubChem (CID 144684004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).