2-(2-methoxy-4-prop-2-ynoxyphenyl)-3H-benzimidazole-5-carbonyl chloride

C18H13ClN2O3 — CID 88711769

IUPAC2-(2-methoxy-4-prop-2-ynoxyphenyl)-3H-benzimidazole-5-carbonyl chloride
SMILESC#CCOc1ccc(-c2nc3ccc(C(=O)Cl)cc3[nH]2)c(OC)c1
InChIInChI=1S/C18H13ClN2O3/c1-3-8-24-12-5-6-13(16(10-12)23-2)18-20-14-7-4-11(17(19)22)9-15(14)21-18/h1,4-7,9-10H,8H2,2H3,(H,20,21)
InChIKeyYLFOGHHMILYVKT-UHFFFAOYSA-N
MW340.77 g/mol
LogP3.63
Rot. Bonds5

About 2-(2-methoxy-4-prop-2-ynoxyphenyl)-3H-benzimidazole-5-carbonyl chloride

2-(2-methoxy-4-prop-2-ynoxyphenyl)-3H-benzimidazole-5-carbonyl chloride (PubChem CID 88711769) has the molecular formula C18H13ClN2O3 and a molecular weight of 340.77 g/mol. Its IUPAC name is 2-(2-methoxy-4-prop-2-ynoxyphenyl)-3H-benzimidazole-5-carbonyl chloride.

Molecular Properties

Compound Name2-(2-methoxy-4-prop-2-ynoxyphenyl)-3H-benzimidazole-5-carbonyl chloride
PubChem CID88711769
Molecular FormulaC18H13ClN2O3
Molecular Weight340.77 g/mol
Exact Mass340.06
IUPAC Name2-(2-methoxy-4-prop-2-ynoxyphenyl)-3H-benzimidazole-5-carbonyl chloride
SMILESC#CCOc1ccc(-c2nc3ccc(C(=O)Cl)cc3[nH]2)c(OC)c1
InChIInChI=1S/C18H13ClN2O3/c1-3-8-24-12-5-6-13(16(10-12)23-2)18-20-14-7-4-11(17(19)22)9-15(14)21-18/h1,4-7,9-10H,8H2,2H3,(H,20,21)
InChIKeyYLFOGHHMILYVKT-UHFFFAOYSA-N
XLogP3.63
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethoxy-4-prop-2-ynoxyphenyl)-3H-benzimidazole-5-carbonitrile
CID 88707610
ethyl 4-[2-(2,4-dimethoxyphenyl)-3H-benzimidazol-5-yl]-3-methyl-4-oxobutanoate
CID 70558649
2-(4-methoxy-2-prop-2-ynoxyphenyl)-3H-imidazo[4,5-c]pyridine
CID 13145901
2-(4-ethylsulfanyl-2-methoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 70493239
2-(4-ethylsulfanyl-2-methoxyphenyl)-3H-benzimidazole-5-carboxamide
CID 70492577
2-(2,5-dimethoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 26370448
methyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 1229665
methyl 2-[4-(3H-imidazo[4,5-c]pyridin-2-yl)-3-methoxyphenoxy]acetate
CID 19821943
3-(4-prop-2-ynoxybenzoyl)benzoyl chloride
CID 170346190
2-(2-ethoxy-4-prop-2-ynoxyphenyl)-1H-imidazo[4,5-b]pyridine
CID 19822069
2-(2,4-diethoxyphenyl)-5,6-dimethoxy-1H-benzimidazole
CID 110536356
prop-2-ynyl 2-(5-chloronaphthalen-1-yl)-3H-benzimidazole-5-carboxylate
CID 91673783

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-4-prop-2-ynoxyphenyl)-3H-benzimidazole-5-carbonyl chloride?
The IUPAC name of 2-(2-methoxy-4-prop-2-ynoxyphenyl)-3H-benzimidazole-5-carbonyl chloride (CID 88711769) is 2-(2-methoxy-4-prop-2-ynoxyphenyl)-3H-benzimidazole-5-carbonyl chloride.
What is the SMILES notation for 2-(2-methoxy-4-prop-2-ynoxyphenyl)-3H-benzimidazole-5-carbonyl chloride?
The canonical SMILES for 2-(2-methoxy-4-prop-2-ynoxyphenyl)-3H-benzimidazole-5-carbonyl chloride is C#CCOc1ccc(-c2nc3ccc(C(=O)Cl)cc3[nH]2)c(OC)c1.
What is the InChIKey of 2-(2-methoxy-4-prop-2-ynoxyphenyl)-3H-benzimidazole-5-carbonyl chloride?
The InChIKey is YLFOGHHMILYVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O3/c1-3-8-24-12-5-6-13(16(10-12)23-2)18-20-14-7-4-11(17(19)22)9-15(14)21-18/h1,4-7,9-10H,8H2,2H3,(H,20,21).
What are the key properties of 2-(2-methoxy-4-prop-2-ynoxyphenyl)-3H-benzimidazole-5-carbonyl chloride?
2-(2-methoxy-4-prop-2-ynoxyphenyl)-3H-benzimidazole-5-carbonyl chloride has a molecular weight of 340.77 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-4-prop-2-ynoxyphenyl)-3H-benzimidazole-5-carbonyl chloride is sourced from PubChem (CID 88711769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).