4-chloro-5-(4,6-dicyano-3-pyridinyl)-2-(3-hydroxypropoxy)-N-[(2-methoxy-6-methylphenyl)methyl]benzamide

C26H23ClN4O4 — CID 91390305

IUPAC4-chloro-5-(4,6-dicyano-3-pyridinyl)-2-(3-hydroxypropoxy)-N-[(2-methoxy-6-methylphenyl)methyl]benzamide
SMILESCOc1cccc(C)c1CNC(=O)c1cc(-c2cnc(C#N)cc2C#N)c(Cl)cc1OCCCO
InChIInChI=1S/C26H23ClN4O4/c1-16-5-3-6-24(34-2)21(16)14-31-26(33)20-10-19(23(27)11-25(20)35-8-4-7-32)22-15-30-18(13-29)9-17(22)12-28/h3,5-6,9-11,15,32H,4,7-8,14H2,1-2H3,(H,31,33)
InChIKeyVWQKPLZLOCQOSP-UHFFFAOYSA-N
MW490.95 g/mol
LogP4.15
Rot. Bonds9

About 4-chloro-5-(4,6-dicyano-3-pyridinyl)-2-(3-hydroxypropoxy)-N-[(2-methoxy-6-methylphenyl)methyl]benzamide

4-chloro-5-(4,6-dicyano-3-pyridinyl)-2-(3-hydroxypropoxy)-N-[(2-methoxy-6-methylphenyl)methyl]benzamide (PubChem CID 91390305) has the molecular formula C26H23ClN4O4 and a molecular weight of 490.95 g/mol. Its IUPAC name is 4-chloro-5-(4,6-dicyano-3-pyridinyl)-2-(3-hydroxypropoxy)-N-[(2-methoxy-6-methylphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-chloro-5-(4,6-dicyano-3-pyridinyl)-2-(3-hydroxypropoxy)-N-[(2-methoxy-6-methylphenyl)methyl]benzamide
PubChem CID91390305
Molecular FormulaC26H23ClN4O4
Molecular Weight490.95 g/mol
Exact Mass490.14
IUPAC Name4-chloro-5-(4,6-dicyano-3-pyridinyl)-2-(3-hydroxypropoxy)-N-[(2-methoxy-6-methylphenyl)methyl]benzamide
SMILESCOc1cccc(C)c1CNC(=O)c1cc(-c2cnc(C#N)cc2C#N)c(Cl)cc1OCCCO
InChIInChI=1S/C26H23ClN4O4/c1-16-5-3-6-24(34-2)21(16)14-31-26(33)20-10-19(23(27)11-25(20)35-8-4-7-32)22-15-30-18(13-29)9-17(22)12-28/h3,5-6,9-11,15,32H,4,7-8,14H2,1-2H3,(H,31,33)
InChIKeyVWQKPLZLOCQOSP-UHFFFAOYSA-N
XLogP4.15
TPSA128.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.95
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(4,6-dicyano-3-pyridinyl)-2-(3-hydroxypropoxy)-N-[(2-methoxy-6-methylphenyl)methyl]benzamide?
The IUPAC name of 4-chloro-5-(4,6-dicyano-3-pyridinyl)-2-(3-hydroxypropoxy)-N-[(2-methoxy-6-methylphenyl)methyl]benzamide (CID 91390305) is 4-chloro-5-(4,6-dicyano-3-pyridinyl)-2-(3-hydroxypropoxy)-N-[(2-methoxy-6-methylphenyl)methyl]benzamide.
What is the SMILES notation for 4-chloro-5-(4,6-dicyano-3-pyridinyl)-2-(3-hydroxypropoxy)-N-[(2-methoxy-6-methylphenyl)methyl]benzamide?
The canonical SMILES for 4-chloro-5-(4,6-dicyano-3-pyridinyl)-2-(3-hydroxypropoxy)-N-[(2-methoxy-6-methylphenyl)methyl]benzamide is COc1cccc(C)c1CNC(=O)c1cc(-c2cnc(C#N)cc2C#N)c(Cl)cc1OCCCO.
What is the InChIKey of 4-chloro-5-(4,6-dicyano-3-pyridinyl)-2-(3-hydroxypropoxy)-N-[(2-methoxy-6-methylphenyl)methyl]benzamide?
The InChIKey is VWQKPLZLOCQOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O4/c1-16-5-3-6-24(34-2)21(16)14-31-26(33)20-10-19(23(27)11-25(20)35-8-4-7-32)22-15-30-18(13-29)9-17(22)12-28/h3,5-6,9-11,15,32H,4,7-8,14H2,1-2H3,(H,31,33).
What are the key properties of 4-chloro-5-(4,6-dicyano-3-pyridinyl)-2-(3-hydroxypropoxy)-N-[(2-methoxy-6-methylphenyl)methyl]benzamide?
4-chloro-5-(4,6-dicyano-3-pyridinyl)-2-(3-hydroxypropoxy)-N-[(2-methoxy-6-methylphenyl)methyl]benzamide has a molecular weight of 490.95 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(4,6-dicyano-3-pyridinyl)-2-(3-hydroxypropoxy)-N-[(2-methoxy-6-methylphenyl)methyl]benzamide is sourced from PubChem (CID 91390305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).