4-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]benzonitrile

C18H12ClNO3 — CID 4825255

IUPAC4-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]benzonitrile
SMILESCc1cc(=O)oc2cc(OCc3ccc(C#N)cc3)c(Cl)cc12
InChIInChI=1S/C18H12ClNO3/c1-11-6-18(21)23-16-8-17(15(19)7-14(11)16)22-10-13-4-2-12(9-20)3-5-13/h2-8H,10H2,1H3
InChIKeyQFZUBMYMTNECOG-UHFFFAOYSA-N
MW325.75 g/mol
LogP4.21
Rot. Bonds3

About 4-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]benzonitrile

4-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]benzonitrile (PubChem CID 4825255) has the molecular formula C18H12ClNO3 and a molecular weight of 325.75 g/mol. Its IUPAC name is 4-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]benzonitrile.

Molecular Properties

Compound Name4-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]benzonitrile
PubChem CID4825255
Molecular FormulaC18H12ClNO3
Molecular Weight325.75 g/mol
Exact Mass325.05
IUPAC Name4-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]benzonitrile
SMILESCc1cc(=O)oc2cc(OCc3ccc(C#N)cc3)c(Cl)cc12
InChIInChI=1S/C18H12ClNO3/c1-11-6-18(21)23-16-8-17(15(19)7-14(11)16)22-10-13-4-2-12(9-20)3-5-13/h2-8H,10H2,1H3
InChIKeyQFZUBMYMTNECOG-UHFFFAOYSA-N
XLogP4.21
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.75
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]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

6-chloro-7-[(4-ethenylphenyl)methoxy]-4-methylchromen-2-one
CID 1332729
methyl 5-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylate
CID 5124704
6-chloro-7-[(4-chlorophenyl)methoxy]-4-ethylchromen-2-one
CID 23824130
6-chloro-4-methyl-7-(1,2-thiazol-5-ylmethoxy)chromen-2-one
CID 166372173
6-chloro-4-methyl-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-2-one
CID 38896678
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid
CID 782909
6-chloro-4-ethyl-7-phenylmethoxychromen-2-one
CID 886322
6-chloro-7-[(2-methoxy-5-nitrophenyl)methoxy]-4-methylchromen-2-one
CID 2913583
4-[(6-chloro-7-methyl-2-oxochromen-4-yl)methoxy]-3-methoxybenzonitrile
CID 7757353
4-(6-chloro-4-methyl-2-oxochromen-7-yl)oxybutanoic acid
CID 20990338
3,6-dichloro-7-[(4-fluorophenyl)methoxy]-4-methylchromen-2-one
CID 1346941
ethyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate
CID 782904

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]benzonitrile?
The IUPAC name of 4-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]benzonitrile (CID 4825255) is 4-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]benzonitrile.
What is the SMILES notation for 4-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]benzonitrile?
The canonical SMILES for 4-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]benzonitrile is Cc1cc(=O)oc2cc(OCc3ccc(C#N)cc3)c(Cl)cc12.
What is the InChIKey of 4-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]benzonitrile?
The InChIKey is QFZUBMYMTNECOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClNO3/c1-11-6-18(21)23-16-8-17(15(19)7-14(11)16)22-10-13-4-2-12(9-20)3-5-13/h2-8H,10H2,1H3.
What are the key properties of 4-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]benzonitrile?
4-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]benzonitrile has a molecular weight of 325.75 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]benzonitrile is sourced from PubChem (CID 4825255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).