(5-chlorocyclohexa-1,5-dien-1-yl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate

C19H15ClO6 — CID 144511532

IUPAC(5-chlorocyclohexa-1,5-dien-1-yl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
SMILESCC(=O)OCc1ccc2oc(=O)c(C(=O)OC3=CCCC(Cl)=C3)cc2c1
InChIInChI=1S/C19H15ClO6/c1-11(21)24-10-12-5-6-17-13(7-12)8-16(19(23)26-17)18(22)25-15-4-2-3-14(20)9-15/h4-9H,2-3,10H2,1H3
InChIKeyRBJKBNAANIBVGK-UHFFFAOYSA-N
MW374.78 g/mol
LogP3.81
Rot. Bonds4

About (5-chlorocyclohexa-1,5-dien-1-yl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate

(5-chlorocyclohexa-1,5-dien-1-yl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate (PubChem CID 144511532) has the molecular formula C19H15ClO6 and a molecular weight of 374.78 g/mol. Its IUPAC name is (5-chlorocyclohexa-1,5-dien-1-yl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(5-chlorocyclohexa-1,5-dien-1-yl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
PubChem CID144511532
Molecular FormulaC19H15ClO6
Molecular Weight374.78 g/mol
Exact Mass374.06
IUPAC Name(5-chlorocyclohexa-1,5-dien-1-yl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
SMILESCC(=O)OCc1ccc2oc(=O)c(C(=O)OC3=CCCC(Cl)=C3)cc2c1
InChIInChI=1S/C19H15ClO6/c1-11(21)24-10-12-5-6-17-13(7-12)8-16(19(23)26-17)18(22)25-15-4-2-3-14(20)9-15/h4-9H,2-3,10H2,1H3
InChIKeyRBJKBNAANIBVGK-UHFFFAOYSA-N
XLogP3.81
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.78
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-chlorocyclohexa-1,5-dien-1-yl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate?
The IUPAC name of (5-chlorocyclohexa-1,5-dien-1-yl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate (CID 144511532) is (5-chlorocyclohexa-1,5-dien-1-yl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate.
What is the SMILES notation for (5-chlorocyclohexa-1,5-dien-1-yl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate?
The canonical SMILES for (5-chlorocyclohexa-1,5-dien-1-yl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate is CC(=O)OCc1ccc2oc(=O)c(C(=O)OC3=CCCC(Cl)=C3)cc2c1.
What is the InChIKey of (5-chlorocyclohexa-1,5-dien-1-yl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate?
The InChIKey is RBJKBNAANIBVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClO6/c1-11(21)24-10-12-5-6-17-13(7-12)8-16(19(23)26-17)18(22)25-15-4-2-3-14(20)9-15/h4-9H,2-3,10H2,1H3.
What are the key properties of (5-chlorocyclohexa-1,5-dien-1-yl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate?
(5-chlorocyclohexa-1,5-dien-1-yl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate has a molecular weight of 374.78 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorocyclohexa-1,5-dien-1-yl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate is sourced from PubChem (CID 144511532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).