(Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-1-morpholin-4-ylprop-2-en-1-one

C22H22ClN3O4 — CID 135401263

IUPAC(Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-1-morpholin-4-ylprop-2-en-1-one
SMILESCCOc1cc(/C=C(\C(=O)N2CCOCC2)c2nc3ccccc3[nH]2)cc(Cl)c1O
InChIInChI=1S/C22H22ClN3O4/c1-2-30-19-13-14(12-16(23)20(19)27)11-15(22(28)26-7-9-29-10-8-26)21-24-17-5-3-4-6-18(17)25-21/h3-6,11-13,27H,2,7-10H2,1H3,(H,24,25)/b15-11-
InChIKeyDBQMZRCDKVUDNS-PTNGSMBKSA-N
MW427.89 g/mol
LogP3.72
Rot. Bonds5

About (Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-1-morpholin-4-ylprop-2-en-1-one

(Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-1-morpholin-4-ylprop-2-en-1-one (PubChem CID 135401263) has the molecular formula C22H22ClN3O4 and a molecular weight of 427.89 g/mol. Its IUPAC name is (Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-1-morpholin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-1-morpholin-4-ylprop-2-en-1-one
PubChem CID135401263
Molecular FormulaC22H22ClN3O4
Molecular Weight427.89 g/mol
Exact Mass427.13
IUPAC Name(Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-1-morpholin-4-ylprop-2-en-1-one
SMILESCCOc1cc(/C=C(\C(=O)N2CCOCC2)c2nc3ccccc3[nH]2)cc(Cl)c1O
InChIInChI=1S/C22H22ClN3O4/c1-2-30-19-13-14(12-16(23)20(19)27)11-15(22(28)26-7-9-29-10-8-26)21-24-17-5-3-4-6-18(17)25-21/h3-6,11-13,27H,2,7-10H2,1H3,(H,24,25)/b15-11-
InChIKeyDBQMZRCDKVUDNS-PTNGSMBKSA-N
XLogP3.72
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 53.72
H-Bond Donors ≤ 52
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 (Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-1-morpholin-4-ylprop-2-en-1-one?
The IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-1-morpholin-4-ylprop-2-en-1-one (CID 135401263) is (Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-1-morpholin-4-ylprop-2-en-1-one.
What is the SMILES notation for (Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-1-morpholin-4-ylprop-2-en-1-one?
The canonical SMILES for (Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-1-morpholin-4-ylprop-2-en-1-one is CCOc1cc(/C=C(\C(=O)N2CCOCC2)c2nc3ccccc3[nH]2)cc(Cl)c1O.
What is the InChIKey of (Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-1-morpholin-4-ylprop-2-en-1-one?
The InChIKey is DBQMZRCDKVUDNS-PTNGSMBKSA-N. The full InChI is InChI=1S/C22H22ClN3O4/c1-2-30-19-13-14(12-16(23)20(19)27)11-15(22(28)26-7-9-29-10-8-26)21-24-17-5-3-4-6-18(17)25-21/h3-6,11-13,27H,2,7-10H2,1H3,(H,24,25)/b15-11-.
What are the key properties of (Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-1-morpholin-4-ylprop-2-en-1-one?
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-1-morpholin-4-ylprop-2-en-1-one has a molecular weight of 427.89 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-1-morpholin-4-ylprop-2-en-1-one is sourced from PubChem (CID 135401263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).