methyl 2-[(E)-2-(4-methoxy-3-methylphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid

C19H21N2O7P — CID 14254648

IUPACmethyl 2-[(E)-2-(4-methoxy-3-methylphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid
SMILESCOC(=O)c1cccc2[nH]c(/C=C/c3ccc(OC)c(C)c3)nc12.O=P(O)(O)O
InChIInChI=1S/C19H18N2O3.H3O4P/c1-12-11-13(7-9-16(12)23-2)8-10-17-20-15-6-4-5-14(18(15)21-17)19(22)24-3;1-5(2,3)4/h4-11H,1-3H3,(H,20,21);(H3,1,2,3,4)/b10-8+;
InChIKeyMCCUVCJHIAECFF-VRTOBVRTSA-N
MW420.36 g/mol
LogP2.91
Rot. Bonds4

About methyl 2-[(E)-2-(4-methoxy-3-methylphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid

methyl 2-[(E)-2-(4-methoxy-3-methylphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid (PubChem CID 14254648) has the molecular formula C19H21N2O7P and a molecular weight of 420.36 g/mol. Its IUPAC name is methyl 2-[(E)-2-(4-methoxy-3-methylphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid.

Molecular Properties

Compound Namemethyl 2-[(E)-2-(4-methoxy-3-methylphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid
PubChem CID14254648
Molecular FormulaC19H21N2O7P
Molecular Weight420.36 g/mol
Exact Mass420.11
IUPAC Namemethyl 2-[(E)-2-(4-methoxy-3-methylphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid
SMILESCOC(=O)c1cccc2[nH]c(/C=C/c3ccc(OC)c(C)c3)nc12.O=P(O)(O)O
InChIInChI=1S/C19H18N2O3.H3O4P/c1-12-11-13(7-9-16(12)23-2)8-10-17-20-15-6-4-5-14(18(15)21-17)19(22)24-3;1-5(2,3)4/h4-11H,1-3H3,(H,20,21);(H3,1,2,3,4)/b10-8+;
InChIKeyMCCUVCJHIAECFF-VRTOBVRTSA-N
XLogP2.91
TPSA141.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.36
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-2-(4-methoxy-3-methylphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid?
The IUPAC name of methyl 2-[(E)-2-(4-methoxy-3-methylphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid (CID 14254648) is methyl 2-[(E)-2-(4-methoxy-3-methylphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid.
What is the SMILES notation for methyl 2-[(E)-2-(4-methoxy-3-methylphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid?
The canonical SMILES for methyl 2-[(E)-2-(4-methoxy-3-methylphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid is COC(=O)c1cccc2[nH]c(/C=C/c3ccc(OC)c(C)c3)nc12.O=P(O)(O)O.
What is the InChIKey of methyl 2-[(E)-2-(4-methoxy-3-methylphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid?
The InChIKey is MCCUVCJHIAECFF-VRTOBVRTSA-N. The full InChI is InChI=1S/C19H18N2O3.H3O4P/c1-12-11-13(7-9-16(12)23-2)8-10-17-20-15-6-4-5-14(18(15)21-17)19(22)24-3;1-5(2,3)4/h4-11H,1-3H3,(H,20,21);(H3,1,2,3,4)/b10-8+;.
What are the key properties of methyl 2-[(E)-2-(4-methoxy-3-methylphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid?
methyl 2-[(E)-2-(4-methoxy-3-methylphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid has a molecular weight of 420.36 g/mol, XLogP of 2.91, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-2-(4-methoxy-3-methylphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid is sourced from PubChem (CID 14254648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).