[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate

C19H11ClO7 — CID 8877018

IUPAC[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate
SMILESO=C(COC(=O)c1cc(=O)c2cc(Cl)ccc2o1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H11ClO7/c20-11-2-4-15-12(6-11)13(21)7-18(27-15)19(23)24-8-14(22)10-1-3-16-17(5-10)26-9-25-16/h1-7H,8-9H2
InChIKeyKCVYENVBPZARGO-UHFFFAOYSA-N
MW386.74 g/mol
LogP3.21
Rot. Bonds4

About [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate (PubChem CID 8877018) has the molecular formula C19H11ClO7 and a molecular weight of 386.74 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate
PubChem CID8877018
Molecular FormulaC19H11ClO7
Molecular Weight386.74 g/mol
Exact Mass386.02
IUPAC Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate
SMILESO=C(COC(=O)c1cc(=O)c2cc(Cl)ccc2o1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H11ClO7/c20-11-2-4-15-12(6-11)13(21)7-18(27-15)19(23)24-8-14(22)10-1-3-16-17(5-10)26-9-25-16/h1-7H,8-9H2
InChIKeyKCVYENVBPZARGO-UHFFFAOYSA-N
XLogP3.21
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.74
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate
CID 8876751
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate
CID 8877631
[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 6-chloro-4-oxochromene-2-carboxylate
CID 8877430
[2-(azocan-1-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate
CID 8541005
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133273
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 9270753
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8632154
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8589291
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7867797
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 6-chloro-4-oxochromene-2-carboxylate
CID 8876830
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 8860445
(4-chlorophenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 2556848

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate (CID 8877018) is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate is O=C(COC(=O)c1cc(=O)c2cc(Cl)ccc2o1)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate?
The InChIKey is KCVYENVBPZARGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClO7/c20-11-2-4-15-12(6-11)13(21)7-18(27-15)19(23)24-8-14(22)10-1-3-16-17(5-10)26-9-25-16/h1-7H,8-9H2.
What are the key properties of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate?
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate has a molecular weight of 386.74 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate is sourced from PubChem (CID 8877018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).