(2-chlorophenyl) 6-(1-hydroxyethoxymethyl)-2-oxochromene-3-carboxylate

C19H15ClO6 — CID 129041811

IUPAC(2-chlorophenyl) 6-(1-hydroxyethoxymethyl)-2-oxochromene-3-carboxylate
SMILESCC(O)OCc1ccc2oc(=O)c(C(=O)Oc3ccccc3Cl)cc2c1
InChIInChI=1S/C19H15ClO6/c1-11(21)24-10-12-6-7-16-13(8-12)9-14(18(22)25-16)19(23)26-17-5-3-2-4-15(17)20/h2-9,11,21H,10H2,1H3
InChIKeyWIUHQMZEUNWRQA-UHFFFAOYSA-N
MW374.78 g/mol
LogP3.52
Rot. Bonds5

About (2-chlorophenyl) 6-(1-hydroxyethoxymethyl)-2-oxochromene-3-carboxylate

(2-chlorophenyl) 6-(1-hydroxyethoxymethyl)-2-oxochromene-3-carboxylate (PubChem CID 129041811) has the molecular formula C19H15ClO6 and a molecular weight of 374.78 g/mol. Its IUPAC name is (2-chlorophenyl) 6-(1-hydroxyethoxymethyl)-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(2-chlorophenyl) 6-(1-hydroxyethoxymethyl)-2-oxochromene-3-carboxylate
PubChem CID129041811
Molecular FormulaC19H15ClO6
Molecular Weight374.78 g/mol
Exact Mass374.06
IUPAC Name(2-chlorophenyl) 6-(1-hydroxyethoxymethyl)-2-oxochromene-3-carboxylate
SMILESCC(O)OCc1ccc2oc(=O)c(C(=O)Oc3ccccc3Cl)cc2c1
InChIInChI=1S/C19H15ClO6/c1-11(21)24-10-12-6-7-16-13(8-12)9-14(18(22)25-16)19(23)26-17-5-3-2-4-15(17)20/h2-9,11,21H,10H2,1H3
InChIKeyWIUHQMZEUNWRQA-UHFFFAOYSA-N
XLogP3.52
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.78
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-chlorophenyl) 6-methoxy-2-oxochromene-3-carboxylate
CID 2990698
(2-methylphenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 123409803
(2-cyanophenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 86720174
(3,5-dimethylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate
CID 129041695
(2,5-dichlorophenyl) 6-bromo-2-oxochromene-3-carboxylate
CID 19132910
(4-propan-2-ylphenyl)methyl 2-oxochromene-3-carboxylate
CID 8708014
(3-chloro-5-methylphenyl) 6-ethyl-2-oxochromene-3-carboxylate
CID 129041847
(3-chlorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate
CID 90170031
(3-fluorophenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 71502784
(5-chlorocyclohexa-1,5-dien-1-yl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 144511532
(4-chlorophenyl)methyl 2-oxochromene-3-carboxylate
CID 962039
ethyl 6-chloro-2-oxo-7-phenylmethoxychromene-3-carboxylate
CID 46838320

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) 6-(1-hydroxyethoxymethyl)-2-oxochromene-3-carboxylate?
The IUPAC name of (2-chlorophenyl) 6-(1-hydroxyethoxymethyl)-2-oxochromene-3-carboxylate (CID 129041811) is (2-chlorophenyl) 6-(1-hydroxyethoxymethyl)-2-oxochromene-3-carboxylate.
What is the SMILES notation for (2-chlorophenyl) 6-(1-hydroxyethoxymethyl)-2-oxochromene-3-carboxylate?
The canonical SMILES for (2-chlorophenyl) 6-(1-hydroxyethoxymethyl)-2-oxochromene-3-carboxylate is CC(O)OCc1ccc2oc(=O)c(C(=O)Oc3ccccc3Cl)cc2c1.
What is the InChIKey of (2-chlorophenyl) 6-(1-hydroxyethoxymethyl)-2-oxochromene-3-carboxylate?
The InChIKey is WIUHQMZEUNWRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClO6/c1-11(21)24-10-12-6-7-16-13(8-12)9-14(18(22)25-16)19(23)26-17-5-3-2-4-15(17)20/h2-9,11,21H,10H2,1H3.
What are the key properties of (2-chlorophenyl) 6-(1-hydroxyethoxymethyl)-2-oxochromene-3-carboxylate?
(2-chlorophenyl) 6-(1-hydroxyethoxymethyl)-2-oxochromene-3-carboxylate has a molecular weight of 374.78 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) 6-(1-hydroxyethoxymethyl)-2-oxochromene-3-carboxylate is sourced from PubChem (CID 129041811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).