(E)-but-2-enedioic acid;2-[2-[hydroxy(phenyl)methyl]-3H-benzimidazol-5-yl]acetic acid

C20H18N2O7 — CID 6446554

IUPAC(E)-but-2-enedioic acid;2-[2-[hydroxy(phenyl)methyl]-3H-benzimidazol-5-yl]acetic acid
SMILESO=C(O)/C=C/C(=O)O.O=C(O)Cc1ccc2nc(C(O)c3ccccc3)[nH]c2c1
InChIInChI=1S/C16H14N2O3.C4H4O4/c19-14(20)9-10-6-7-12-13(8-10)18-16(17-12)15(21)11-4-2-1-3-5-11;5-3(6)1-2-4(7)8/h1-8,15,21H,9H2,(H,17,18)(H,19,20);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyDHKIHSKYGXEFEK-WLHGVMLRSA-N
MW398.37 g/mol
LogP1.98
Rot. Bonds6

About (E)-but-2-enedioic acid;2-[2-[hydroxy(phenyl)methyl]-3H-benzimidazol-5-yl]acetic acid

(E)-but-2-enedioic acid;2-[2-[hydroxy(phenyl)methyl]-3H-benzimidazol-5-yl]acetic acid (PubChem CID 6446554) has the molecular formula C20H18N2O7 and a molecular weight of 398.37 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-[2-[hydroxy(phenyl)methyl]-3H-benzimidazol-5-yl]acetic acid.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-[2-[hydroxy(phenyl)methyl]-3H-benzimidazol-5-yl]acetic acid
PubChem CID6446554
Molecular FormulaC20H18N2O7
Molecular Weight398.37 g/mol
Exact Mass398.11
IUPAC Name(E)-but-2-enedioic acid;2-[2-[hydroxy(phenyl)methyl]-3H-benzimidazol-5-yl]acetic acid
SMILESO=C(O)/C=C/C(=O)O.O=C(O)Cc1ccc2nc(C(O)c3ccccc3)[nH]c2c1
InChIInChI=1S/C16H14N2O3.C4H4O4/c19-14(20)9-10-6-7-12-13(8-10)18-16(17-12)15(21)11-4-2-1-3-5-11;5-3(6)1-2-4(7)8/h1-8,15,21H,9H2,(H,17,18)(H,19,20);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyDHKIHSKYGXEFEK-WLHGVMLRSA-N
XLogP1.98
TPSA160.81 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 51.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-[2-[hydroxy(phenyl)methyl]-3H-benzimidazol-5-yl]acetic acid?
The IUPAC name of (E)-but-2-enedioic acid;2-[2-[hydroxy(phenyl)methyl]-3H-benzimidazol-5-yl]acetic acid (CID 6446554) is (E)-but-2-enedioic acid;2-[2-[hydroxy(phenyl)methyl]-3H-benzimidazol-5-yl]acetic acid.
What is the SMILES notation for (E)-but-2-enedioic acid;2-[2-[hydroxy(phenyl)methyl]-3H-benzimidazol-5-yl]acetic acid?
The canonical SMILES for (E)-but-2-enedioic acid;2-[2-[hydroxy(phenyl)methyl]-3H-benzimidazol-5-yl]acetic acid is O=C(O)/C=C/C(=O)O.O=C(O)Cc1ccc2nc(C(O)c3ccccc3)[nH]c2c1.
What is the InChIKey of (E)-but-2-enedioic acid;2-[2-[hydroxy(phenyl)methyl]-3H-benzimidazol-5-yl]acetic acid?
The InChIKey is DHKIHSKYGXEFEK-WLHGVMLRSA-N. The full InChI is InChI=1S/C16H14N2O3.C4H4O4/c19-14(20)9-10-6-7-12-13(8-10)18-16(17-12)15(21)11-4-2-1-3-5-11;5-3(6)1-2-4(7)8/h1-8,15,21H,9H2,(H,17,18)(H,19,20);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-[2-[hydroxy(phenyl)methyl]-3H-benzimidazol-5-yl]acetic acid?
(E)-but-2-enedioic acid;2-[2-[hydroxy(phenyl)methyl]-3H-benzimidazol-5-yl]acetic acid has a molecular weight of 398.37 g/mol, XLogP of 1.98, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-[2-[hydroxy(phenyl)methyl]-3H-benzimidazol-5-yl]acetic acid is sourced from PubChem (CID 6446554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).