(2-oxochromen-7-yl) 2-(4-cyanophenoxy)propanoate

C19H13NO5 — CID 16550575

IUPAC(2-oxochromen-7-yl) 2-(4-cyanophenoxy)propanoate
SMILESCC(Oc1ccc(C#N)cc1)C(=O)Oc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C19H13NO5/c1-12(23-15-6-2-13(11-20)3-7-15)19(22)24-16-8-4-14-5-9-18(21)25-17(14)10-16/h2-10,12H,1H3
InChIKeyLFJZPFGMTYWKNZ-UHFFFAOYSA-N
MW335.32 g/mol
LogP3.04
Rot. Bonds4

About (2-oxochromen-7-yl) 2-(4-cyanophenoxy)propanoate

(2-oxochromen-7-yl) 2-(4-cyanophenoxy)propanoate (PubChem CID 16550575) has the molecular formula C19H13NO5 and a molecular weight of 335.32 g/mol. Its IUPAC name is (2-oxochromen-7-yl) 2-(4-cyanophenoxy)propanoate.

Molecular Properties

Compound Name(2-oxochromen-7-yl) 2-(4-cyanophenoxy)propanoate
PubChem CID16550575
Molecular FormulaC19H13NO5
Molecular Weight335.32 g/mol
Exact Mass335.08
IUPAC Name(2-oxochromen-7-yl) 2-(4-cyanophenoxy)propanoate
SMILESCC(Oc1ccc(C#N)cc1)C(=O)Oc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C19H13NO5/c1-12(23-15-6-2-13(11-20)3-7-15)19(22)24-16-8-4-14-5-9-18(21)25-17(14)10-16/h2-10,12H,1H3
InChIKeyLFJZPFGMTYWKNZ-UHFFFAOYSA-N
XLogP3.04
TPSA89.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-oxochromen-7-yl) (2S)-2-(3-methylphenoxy)propanoate
CID 7920894
(2-oxochromen-7-yl) 2-methylpropanoate
CID 10966364
(4-cyanophenyl) (2R)-2-(4-chlorophenoxy)propanoate
CID 7913075
(2R)-N-carbamoyl-2-(2-oxochromen-7-yl)oxypropanamide
CID 7233690
4-[(2-oxochromen-7-yl)oxymethyl]benzonitrile
CID 2089139
(7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(4-cyanophenoxy)propanoate
CID 7983794
(2-oxochromen-7-yl) (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7920913
4-[(2R)-3-oxobutan-2-yl]oxybenzonitrile
CID 6933766
(2S)-2-(4-cyanophenoxy)propanoic acid
CID 7127729
(2S)-2-(2-oxochromen-7-yl)oxy-N-phenylpropanamide
CID 7564455
(2-oxochromen-7-yl) 2-ethylhexanoate
CID 71476038
N-(2,4-dimethylphenyl)-2-(2-oxochromen-7-yl)oxypropanamide
CID 42888911

Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-7-yl) 2-(4-cyanophenoxy)propanoate?
The IUPAC name of (2-oxochromen-7-yl) 2-(4-cyanophenoxy)propanoate (CID 16550575) is (2-oxochromen-7-yl) 2-(4-cyanophenoxy)propanoate.
What is the SMILES notation for (2-oxochromen-7-yl) 2-(4-cyanophenoxy)propanoate?
The canonical SMILES for (2-oxochromen-7-yl) 2-(4-cyanophenoxy)propanoate is CC(Oc1ccc(C#N)cc1)C(=O)Oc1ccc2ccc(=O)oc2c1.
What is the InChIKey of (2-oxochromen-7-yl) 2-(4-cyanophenoxy)propanoate?
The InChIKey is LFJZPFGMTYWKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO5/c1-12(23-15-6-2-13(11-20)3-7-15)19(22)24-16-8-4-14-5-9-18(21)25-17(14)10-16/h2-10,12H,1H3.
What are the key properties of (2-oxochromen-7-yl) 2-(4-cyanophenoxy)propanoate?
(2-oxochromen-7-yl) 2-(4-cyanophenoxy)propanoate has a molecular weight of 335.32 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-7-yl) 2-(4-cyanophenoxy)propanoate is sourced from PubChem (CID 16550575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).