3-[7-[(3-chlorophenyl)methoxy]-2-oxochromen-4-yl]propanenitrile

C19H14ClNO3 — CID 118723932

IUPAC3-[7-[(3-chlorophenyl)methoxy]-2-oxochromen-4-yl]propanenitrile
SMILESN#CCCc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIInChI=1S/C19H14ClNO3/c20-15-5-1-3-13(9-15)12-23-16-6-7-17-14(4-2-8-21)10-19(22)24-18(17)11-16/h1,3,5-7,9-11H,2,4,12H2
InChIKeyZFXBZYPKERBFMA-UHFFFAOYSA-N
MW339.78 g/mol
LogP4.48
Rot. Bonds5

About 3-[7-[(3-chlorophenyl)methoxy]-2-oxochromen-4-yl]propanenitrile

3-[7-[(3-chlorophenyl)methoxy]-2-oxochromen-4-yl]propanenitrile (PubChem CID 118723932) has the molecular formula C19H14ClNO3 and a molecular weight of 339.78 g/mol. Its IUPAC name is 3-[7-[(3-chlorophenyl)methoxy]-2-oxochromen-4-yl]propanenitrile.

Molecular Properties

Compound Name3-[7-[(3-chlorophenyl)methoxy]-2-oxochromen-4-yl]propanenitrile
PubChem CID118723932
Molecular FormulaC19H14ClNO3
Molecular Weight339.78 g/mol
Exact Mass339.07
IUPAC Name3-[7-[(3-chlorophenyl)methoxy]-2-oxochromen-4-yl]propanenitrile
SMILESN#CCCc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIInChI=1S/C19H14ClNO3/c20-15-5-1-3-13(9-15)12-23-16-6-7-17-14(4-2-8-21)10-19(22)24-18(17)11-16/h1,3,5-7,9-11H,2,4,12H2
InChIKeyZFXBZYPKERBFMA-UHFFFAOYSA-N
XLogP4.48
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-2-[7-[(3-chlorophenyl)methoxy]-2-oxochromen-4-yl]acetamide
CID 11947976
4-[(3-chlorophenoxy)methyl]-7-methoxychromen-2-one
CID 7818890
7-[(4-bromophenyl)methoxy]-4-propylchromen-2-one
CID 22310572
3-[7-[(3-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid
CID 1295423
4-[(3-chlorophenoxy)methyl]-6,7-dimethylchromen-2-one
CID 7858868
7-(naphthalen-1-ylmethoxy)-4-propylchromen-2-one
CID 7917681
2-[7-[(3-fluorophenyl)methoxy]-2-oxochromen-4-yl]-N,N-dimethylacetamide
CID 11948020
4-propyl-7-[(3,4,5-trimethoxyphenyl)methoxy]chromen-2-one
CID 1325534
4-methyl-7-phenylmethoxychromen-2-one
CID 728520
4-(chloromethyl)-7-[[4-(trifluoromethoxy)phenyl]methoxy]chromen-2-one
CID 51356823
7-[(2-chloro-4-fluorophenyl)methoxy]-4-propylchromen-2-one
CID 886164
4-(chloromethyl)-7-ethoxychromen-2-one
CID 71339287

Frequently Asked Questions

What is the IUPAC name of 3-[7-[(3-chlorophenyl)methoxy]-2-oxochromen-4-yl]propanenitrile?
The IUPAC name of 3-[7-[(3-chlorophenyl)methoxy]-2-oxochromen-4-yl]propanenitrile (CID 118723932) is 3-[7-[(3-chlorophenyl)methoxy]-2-oxochromen-4-yl]propanenitrile.
What is the SMILES notation for 3-[7-[(3-chlorophenyl)methoxy]-2-oxochromen-4-yl]propanenitrile?
The canonical SMILES for 3-[7-[(3-chlorophenyl)methoxy]-2-oxochromen-4-yl]propanenitrile is N#CCCc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12.
What is the InChIKey of 3-[7-[(3-chlorophenyl)methoxy]-2-oxochromen-4-yl]propanenitrile?
The InChIKey is ZFXBZYPKERBFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClNO3/c20-15-5-1-3-13(9-15)12-23-16-6-7-17-14(4-2-8-21)10-19(22)24-18(17)11-16/h1,3,5-7,9-11H,2,4,12H2.
What are the key properties of 3-[7-[(3-chlorophenyl)methoxy]-2-oxochromen-4-yl]propanenitrile?
3-[7-[(3-chlorophenyl)methoxy]-2-oxochromen-4-yl]propanenitrile has a molecular weight of 339.78 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(3-chlorophenyl)methoxy]-2-oxochromen-4-yl]propanenitrile is sourced from PubChem (CID 118723932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).