(2-cyanophenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate

C20H13NO6 — CID 86720174

IUPAC(2-cyanophenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
SMILESCC(=O)OCc1ccc2oc(=O)c(C(=O)Oc3ccccc3C#N)cc2c1
InChIInChI=1S/C20H13NO6/c1-12(22)25-11-13-6-7-18-15(8-13)9-16(20(24)27-18)19(23)26-17-5-3-2-4-14(17)10-21/h2-9H,11H2,1H3
InChIKeyVYQRLCPMERGGPA-UHFFFAOYSA-N
MW363.33 g/mol
LogP2.95
Rot. Bonds4

About (2-cyanophenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate

(2-cyanophenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate (PubChem CID 86720174) has the molecular formula C20H13NO6 and a molecular weight of 363.33 g/mol. Its IUPAC name is (2-cyanophenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(2-cyanophenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
PubChem CID86720174
Molecular FormulaC20H13NO6
Molecular Weight363.33 g/mol
Exact Mass363.07
IUPAC Name(2-cyanophenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
SMILESCC(=O)OCc1ccc2oc(=O)c(C(=O)Oc3ccccc3C#N)cc2c1
InChIInChI=1S/C20H13NO6/c1-12(22)25-11-13-6-7-18-15(8-13)9-16(20(24)27-18)19(23)26-17-5-3-2-4-14(17)10-21/h2-9H,11H2,1H3
InChIKeyVYQRLCPMERGGPA-UHFFFAOYSA-N
XLogP2.95
TPSA106.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methylphenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 123409803
(3-fluorophenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 71502784
(2-chlorophenyl) 6-(1-hydroxyethoxymethyl)-2-oxochromene-3-carboxylate
CID 129041811
(5-chlorocyclohexa-1,5-dien-1-yl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 144511532
[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 170319662
[4-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]phenyl] 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 170567445
[3-(3-bromophenyl)sulfanylcarbonyl-2-oxochromen-6-yl]methyl acetate
CID 25187641
(3-carbamoylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate
CID 71502871
6-(butanoyloxymethyl)-2-oxochromene-3-carboxylic acid
CID 10541491
(2-chlorophenyl) 6-methoxy-2-oxochromene-3-carboxylate
CID 2990698
(3,5-dimethylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate
CID 129041695
(4-chlorophenyl)methyl 2-oxochromene-3-carboxylate
CID 962039

Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate?
The IUPAC name of (2-cyanophenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate (CID 86720174) is (2-cyanophenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate.
What is the SMILES notation for (2-cyanophenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate?
The canonical SMILES for (2-cyanophenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate is CC(=O)OCc1ccc2oc(=O)c(C(=O)Oc3ccccc3C#N)cc2c1.
What is the InChIKey of (2-cyanophenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate?
The InChIKey is VYQRLCPMERGGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO6/c1-12(22)25-11-13-6-7-18-15(8-13)9-16(20(24)27-18)19(23)26-17-5-3-2-4-14(17)10-21/h2-9H,11H2,1H3.
What are the key properties of (2-cyanophenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate?
(2-cyanophenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate has a molecular weight of 363.33 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate is sourced from PubChem (CID 86720174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).