acetonitrile;4-[[4-[[4-[[2-[[4-[[(E)-3-(4-fluorophenyl)but-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid

C44H39FN6O11 — CID 144684077

IUPACacetonitrile;4-[[4-[[4-[[2-[[4-[[(E)-3-(4-fluorophenyl)but-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid
SMILESCC#N.COc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)CNC(=O)c4ccc(NC(=O)/C=C(\C)c5ccc(F)cc5)cc4)cc3)c(OC)c2O)ccc(C(=O)O)c1O
InChIInChI=1S/C42H36FN5O11.C2H3N/c1-22(23-4-10-26(43)11-5-23)20-33(49)45-27-12-6-24(7-13-27)39(53)44-21-34(50)46-28-14-8-25(9-15-28)40(54)47-31-18-16-29(35(51)37(31)58-2)41(55)48-32-19-17-30(42(56)57)36(52)38(32)59-3;1-2-3/h4-20,51-52H,21H2,1-3H3,(H,44,53)(H,45,49)(H,46,50)(H,47,54)(H,48,55)(H,56,57);1H3/b22-20+;
InChIKeyIVASFTPETVMSKD-QPNALZDCSA-N
MW846.82 g/mol
LogP6.40
Rot. Bonds14

About acetonitrile;4-[[4-[[4-[[2-[[4-[[(E)-3-(4-fluorophenyl)but-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-[[(E)-3-(4-fluorophenyl)but-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid (PubChem CID 144684077) has the molecular formula C44H39FN6O11 and a molecular weight of 846.82 g/mol. Its IUPAC name is acetonitrile;4-[[4-[[4-[[2-[[4-[[(E)-3-(4-fluorophenyl)but-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid.

Molecular Properties

Compound Nameacetonitrile;4-[[4-[[4-[[2-[[4-[[(E)-3-(4-fluorophenyl)but-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid
PubChem CID144684077
Molecular FormulaC44H39FN6O11
Molecular Weight846.82 g/mol
Exact Mass846.27
IUPAC Nameacetonitrile;4-[[4-[[4-[[2-[[4-[[(E)-3-(4-fluorophenyl)but-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid
SMILESCC#N.COc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)CNC(=O)c4ccc(NC(=O)/C=C(\C)c5ccc(F)cc5)cc4)cc3)c(OC)c2O)ccc(C(=O)O)c1O
InChIInChI=1S/C42H36FN5O11.C2H3N/c1-22(23-4-10-26(43)11-5-23)20-33(49)45-27-12-6-24(7-13-27)39(53)44-21-34(50)46-28-14-8-25(9-15-28)40(54)47-31-18-16-29(35(51)37(31)58-2)41(55)48-32-19-17-30(42(56)57)36(52)38(32)59-3;1-2-3/h4-20,51-52H,21H2,1-3H3,(H,44,53)(H,45,49)(H,46,50)(H,47,54)(H,48,55)(H,56,57);1H3/b22-20+;
InChIKeyIVASFTPETVMSKD-QPNALZDCSA-N
XLogP6.40
TPSA265.51 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500846.82
LogP ≤ 56.40
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze acetonitrile;4-[[4-[[4-[[2-[[4-[[(E)-3-(4-fluorophenyl)but-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;4-[[4-[[4-[[2-[[4-[[(E)-3-(4-fluorophenyl)but-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-[[(E)-3-(4-fluorophenyl)but-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid (CID 144684077) is acetonitrile;4-[[4-[[4-[[2-[[4-[[(E)-3-(4-fluorophenyl)but-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-[[(E)-3-(4-fluorophenyl)but-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-[[(E)-3-(4-fluorophenyl)but-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=C(\C)c5ccc(F)cc5)cc4)cc3)c(OC)c2O)ccc(C(=O)O)c1O.
What is the InChIKey of acetonitrile;4-[[4-[[4-[[2-[[4-[[(E)-3-(4-fluorophenyl)but-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid?
The InChIKey is IVASFTPETVMSKD-QPNALZDCSA-N. The full InChI is InChI=1S/C42H36FN5O11.C2H3N/c1-22(23-4-10-26(43)11-5-23)20-33(49)45-27-12-6-24(7-13-27)39(53)44-21-34(50)46-28-14-8-25(9-15-28)40(54)47-31-18-16-29(35(51)37(31)58-2)41(55)48-32-19-17-30(42(56)57)36(52)38(32)59-3;1-2-3/h4-20,51-52H,21H2,1-3H3,(H,44,53)(H,45,49)(H,46,50)(H,47,54)(H,48,55)(H,56,57);1H3/b22-20+;.
What are the key properties of acetonitrile;4-[[4-[[4-[[2-[[4-[[(E)-3-(4-fluorophenyl)but-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-[[(E)-3-(4-fluorophenyl)but-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid has a molecular weight of 846.82 g/mol, XLogP of 6.40, 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-[[(E)-3-(4-fluorophenyl)but-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid is sourced from PubChem (CID 144684077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).