(E)-N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-3-(4-chlorophenyl)prop-2-enamide

C23H18ClN3O2 — CID 17093112

IUPAC(E)-N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-3-(4-chlorophenyl)prop-2-enamide
SMILESCOc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C23H18ClN3O2/c1-29-21-12-9-16(23-26-18-4-2-3-5-19(18)27-23)14-20(21)25-22(28)13-8-15-6-10-17(24)11-7-15/h2-14H,1H3,(H,25,28)(H,26,27)/b13-8+
InChIKeyMDRUEVJFZYCLHS-MDWZMJQESA-N
MW403.87 g/mol
LogP5.54
Rot. Bonds5

About (E)-N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-3-(4-chlorophenyl)prop-2-enamide

(E)-N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-3-(4-chlorophenyl)prop-2-enamide (PubChem CID 17093112) has the molecular formula C23H18ClN3O2 and a molecular weight of 403.87 g/mol. Its IUPAC name is (E)-N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-3-(4-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-3-(4-chlorophenyl)prop-2-enamide
PubChem CID17093112
Molecular FormulaC23H18ClN3O2
Molecular Weight403.87 g/mol
Exact Mass403.11
IUPAC Name(E)-N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-3-(4-chlorophenyl)prop-2-enamide
SMILESCOc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C23H18ClN3O2/c1-29-21-12-9-16(23-26-18-4-2-3-5-19(18)27-23)14-20(21)25-22(28)13-8-15-6-10-17(24)11-7-15/h2-14H,1H3,(H,25,28)(H,26,27)/b13-8+
InChIKeyMDRUEVJFZYCLHS-MDWZMJQESA-N
XLogP5.54
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.87
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-3-(4-chlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-3-(4-chlorophenyl)prop-2-enamide (CID 17093112) is (E)-N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-3-(4-chlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-3-(4-chlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-3-(4-chlorophenyl)prop-2-enamide is COc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of (E)-N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-3-(4-chlorophenyl)prop-2-enamide?
The InChIKey is MDRUEVJFZYCLHS-MDWZMJQESA-N. The full InChI is InChI=1S/C23H18ClN3O2/c1-29-21-12-9-16(23-26-18-4-2-3-5-19(18)27-23)14-20(21)25-22(28)13-8-15-6-10-17(24)11-7-15/h2-14H,1H3,(H,25,28)(H,26,27)/b13-8+.
What are the key properties of (E)-N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-3-(4-chlorophenyl)prop-2-enamide?
(E)-N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-3-(4-chlorophenyl)prop-2-enamide has a molecular weight of 403.87 g/mol, XLogP of 5.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-3-(4-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 17093112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).