5-hydroxy-7-(3-methyloctan-2-yl)-4-pyridin-4-ylchromen-2-one

C23H27NO3 — CID 13308909

IUPAC5-hydroxy-7-(3-methyloctan-2-yl)-4-pyridin-4-ylchromen-2-one
SMILESCCCCCC(C)C(C)c1cc(O)c2c(-c3ccncc3)cc(=O)oc2c1
InChIInChI=1S/C23H27NO3/c1-4-5-6-7-15(2)16(3)18-12-20(25)23-19(17-8-10-24-11-9-17)14-22(26)27-21(23)13-18/h8-16,25H,4-7H2,1-3H3
InChIKeyNWTCVOMCWGLPPY-UHFFFAOYSA-N
MW365.47 g/mol
LogP5.88
Rot. Bonds7

About 5-hydroxy-7-(3-methyloctan-2-yl)-4-pyridin-4-ylchromen-2-one

5-hydroxy-7-(3-methyloctan-2-yl)-4-pyridin-4-ylchromen-2-one (PubChem CID 13308909) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is 5-hydroxy-7-(3-methyloctan-2-yl)-4-pyridin-4-ylchromen-2-one.

Molecular Properties

Compound Name5-hydroxy-7-(3-methyloctan-2-yl)-4-pyridin-4-ylchromen-2-one
PubChem CID13308909
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name5-hydroxy-7-(3-methyloctan-2-yl)-4-pyridin-4-ylchromen-2-one
SMILESCCCCCC(C)C(C)c1cc(O)c2c(-c3ccncc3)cc(=O)oc2c1
InChIInChI=1S/C23H27NO3/c1-4-5-6-7-15(2)16(3)18-12-20(25)23-19(17-8-10-24-11-9-17)14-22(26)27-21(23)13-18/h8-16,25H,4-7H2,1-3H3
InChIKeyNWTCVOMCWGLPPY-UHFFFAOYSA-N
XLogP5.88
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.47
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-hydroxy-7-(3-methyloctan-2-yl)-4-pyridin-4-ylchromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-7-(3-methyloctan-2-yl)-4-pyridin-4-ylchromen-2-one?
The IUPAC name of 5-hydroxy-7-(3-methyloctan-2-yl)-4-pyridin-4-ylchromen-2-one (CID 13308909) is 5-hydroxy-7-(3-methyloctan-2-yl)-4-pyridin-4-ylchromen-2-one.
What is the SMILES notation for 5-hydroxy-7-(3-methyloctan-2-yl)-4-pyridin-4-ylchromen-2-one?
The canonical SMILES for 5-hydroxy-7-(3-methyloctan-2-yl)-4-pyridin-4-ylchromen-2-one is CCCCCC(C)C(C)c1cc(O)c2c(-c3ccncc3)cc(=O)oc2c1.
What is the InChIKey of 5-hydroxy-7-(3-methyloctan-2-yl)-4-pyridin-4-ylchromen-2-one?
The InChIKey is NWTCVOMCWGLPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3/c1-4-5-6-7-15(2)16(3)18-12-20(25)23-19(17-8-10-24-11-9-17)14-22(26)27-21(23)13-18/h8-16,25H,4-7H2,1-3H3.
What are the key properties of 5-hydroxy-7-(3-methyloctan-2-yl)-4-pyridin-4-ylchromen-2-one?
5-hydroxy-7-(3-methyloctan-2-yl)-4-pyridin-4-ylchromen-2-one has a molecular weight of 365.47 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-7-(3-methyloctan-2-yl)-4-pyridin-4-ylchromen-2-one is sourced from PubChem (CID 13308909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).