4-[(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)methyl]benzonitrile

C19H15NO3 — CID 87816608

IUPAC4-[(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)methyl]benzonitrile
SMILESCc1cc(O)c2c(C)c(Cc3ccc(C#N)cc3)c(=O)oc2c1
InChIInChI=1S/C19H15NO3/c1-11-7-16(21)18-12(2)15(19(22)23-17(18)8-11)9-13-3-5-14(10-20)6-4-13/h3-8,21H,9H2,1-2H3
InChIKeyLFWQCMOZBBNKKE-UHFFFAOYSA-N
MW305.33 g/mol
LogP3.58
Rot. Bonds2

About 4-[(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)methyl]benzonitrile

4-[(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)methyl]benzonitrile (PubChem CID 87816608) has the molecular formula C19H15NO3 and a molecular weight of 305.33 g/mol. Its IUPAC name is 4-[(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)methyl]benzonitrile
PubChem CID87816608
Molecular FormulaC19H15NO3
Molecular Weight305.33 g/mol
Exact Mass305.11
IUPAC Name4-[(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)methyl]benzonitrile
SMILESCc1cc(O)c2c(C)c(Cc3ccc(C#N)cc3)c(=O)oc2c1
InChIInChI=1S/C19H15NO3/c1-11-7-16(21)18-12(2)15(19(22)23-17(18)8-11)9-13-3-5-14(10-20)6-4-13/h3-8,21H,9H2,1-2H3
InChIKeyLFWQCMOZBBNKKE-UHFFFAOYSA-N
XLogP3.58
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)methyl]benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 2-[3-[(4-cyanophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetate
CID 91050170
2-[3-[(4-bromophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetic acid
CID 24797643
(2S)-2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxypropanoic acid
CID 1342333
(2S,3R)-2-[[2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid
CID 6352141
3-[(3-aminophenyl)methyl]-4-methyl-2-oxochromene-6-carbonitrile
CID 123846534
2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 6226280
prop-2-enyl 2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxyacetate
CID 4914747
3-[(4-iodophenyl)methyl]-5,7-dimethoxy-4-methylchromen-2-one
CID 62707017
ethyl 3-[(4-cyanophenyl)methyl]-4-hydroxy-2-methylbenzoate
CID 11587428
3-(chloromethyl)-4,5,7-trimethylchromen-2-one
CID 12868232
2-[3-[(3-chlorophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetic acid
CID 24797548
4-hydroxy-3-[(4-methylphenyl)methyl]chromen-2-one
CID 76852674

Frequently Asked Questions

What is the IUPAC name of 4-[(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)methyl]benzonitrile?
The IUPAC name of 4-[(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)methyl]benzonitrile (CID 87816608) is 4-[(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)methyl]benzonitrile is Cc1cc(O)c2c(C)c(Cc3ccc(C#N)cc3)c(=O)oc2c1.
What is the InChIKey of 4-[(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)methyl]benzonitrile?
The InChIKey is LFWQCMOZBBNKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO3/c1-11-7-16(21)18-12(2)15(19(22)23-17(18)8-11)9-13-3-5-14(10-20)6-4-13/h3-8,21H,9H2,1-2H3.
What are the key properties of 4-[(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)methyl]benzonitrile?
4-[(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)methyl]benzonitrile has a molecular weight of 305.33 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)methyl]benzonitrile is sourced from PubChem (CID 87816608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).