(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-chlorophenyl)acetate

C20H17ClO5 — CID 8579219

IUPAC(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-chlorophenyl)acetate
SMILESCCc1cc2c(COC(=O)Cc3ccc(Cl)cc3)cc(=O)oc2cc1O
InChIInChI=1S/C20H17ClO5/c1-2-13-8-16-14(9-20(24)26-18(16)10-17(13)22)11-25-19(23)7-12-3-5-15(21)6-4-12/h3-6,8-10,22H,2,7,11H2,1H3
InChIKeyDSTJXJMHIWNHDS-UHFFFAOYSA-N
MW372.80 g/mol
LogP4.00
Rot. Bonds5

About (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-chlorophenyl)acetate

(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-chlorophenyl)acetate (PubChem CID 8579219) has the molecular formula C20H17ClO5 and a molecular weight of 372.80 g/mol. Its IUPAC name is (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-chlorophenyl)acetate.

Molecular Properties

Compound Name(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-chlorophenyl)acetate
PubChem CID8579219
Molecular FormulaC20H17ClO5
Molecular Weight372.80 g/mol
Exact Mass372.08
IUPAC Name(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-chlorophenyl)acetate
SMILESCCc1cc2c(COC(=O)Cc3ccc(Cl)cc3)cc(=O)oc2cc1O
InChIInChI=1S/C20H17ClO5/c1-2-13-8-16-14(9-20(24)26-18(16)10-17(13)22)11-25-19(23)7-12-3-5-15(21)6-4-12/h3-6,8-10,22H,2,7,11H2,1H3
InChIKeyDSTJXJMHIWNHDS-UHFFFAOYSA-N
XLogP4.00
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.80
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methoxyphenyl)acetate
CID 8011779
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-acetamidophenyl)acetate
CID 8611432
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 7967646
(7-ethyl-2-oxochromen-4-yl)methyl 2-(5-chloro-2-methoxyphenyl)acetate
CID 8615722
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(3,4-dimethylphenyl)acetate
CID 8527160
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,3-dimethylphenoxy)acetate
CID 7982065
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(4-methoxyphenyl)acetate
CID 7705430
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3,5-dimethoxybenzoate
CID 8528731
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 8765481
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate
CID 7681334
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-phenoxypropanoate
CID 8791315
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7940007

Frequently Asked Questions

What is the IUPAC name of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-chlorophenyl)acetate?
The IUPAC name of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-chlorophenyl)acetate (CID 8579219) is (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-chlorophenyl)acetate.
What is the SMILES notation for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-chlorophenyl)acetate?
The canonical SMILES for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-chlorophenyl)acetate is CCc1cc2c(COC(=O)Cc3ccc(Cl)cc3)cc(=O)oc2cc1O.
What is the InChIKey of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-chlorophenyl)acetate?
The InChIKey is DSTJXJMHIWNHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClO5/c1-2-13-8-16-14(9-20(24)26-18(16)10-17(13)22)11-25-19(23)7-12-3-5-15(21)6-4-12/h3-6,8-10,22H,2,7,11H2,1H3.
What are the key properties of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-chlorophenyl)acetate?
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-chlorophenyl)acetate has a molecular weight of 372.80 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-chlorophenyl)acetate is sourced from PubChem (CID 8579219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).