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

C21H20O6 — CID 8011779

IUPAC(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methoxyphenyl)acetate
SMILESCCc1cc2c(COC(=O)Cc3ccc(OC)cc3)cc(=O)oc2cc1O
InChIInChI=1S/C21H20O6/c1-3-14-9-17-15(10-21(24)27-19(17)11-18(14)22)12-26-20(23)8-13-4-6-16(25-2)7-5-13/h4-7,9-11,22H,3,8,12H2,1-2H3
InChIKeyNYAWDJJJCJJKJY-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.36
Rot. Bonds6

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

(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methoxyphenyl)acetate (PubChem CID 8011779) has the molecular formula C21H20O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methoxyphenyl)acetate.

Molecular Properties

Compound Name(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methoxyphenyl)acetate
PubChem CID8011779
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Name(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methoxyphenyl)acetate
SMILESCCc1cc2c(COC(=O)Cc3ccc(OC)cc3)cc(=O)oc2cc1O
InChIInChI=1S/C21H20O6/c1-3-14-9-17-15(10-21(24)27-19(17)11-18(14)22)12-26-20(23)8-13-4-6-16(25-2)7-5-13/h4-7,9-11,22H,3,8,12H2,1-2H3
InChIKeyNYAWDJJJCJJKJY-UHFFFAOYSA-N
XLogP3.36
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-chlorophenyl)acetate
CID 8579219
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(4-methoxyphenyl)acetate
CID 7705430
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-acetamidophenyl)acetate
CID 8611432
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3,5-dimethoxybenzoate
CID 8528731
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8604480
(7-ethyl-2-oxochromen-4-yl)methyl 3-(4-methoxyphenoxy)propanoate
CID 46789081
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 25435161
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 7967646
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-phenoxypropanoate
CID 8791315
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-phenylsulfanylpropanoate
CID 7806600
(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

Frequently Asked Questions

What is the IUPAC name of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methoxyphenyl)acetate?
The IUPAC name of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methoxyphenyl)acetate (CID 8011779) is (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methoxyphenyl)acetate.
What is the SMILES notation for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methoxyphenyl)acetate?
The canonical SMILES for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methoxyphenyl)acetate is CCc1cc2c(COC(=O)Cc3ccc(OC)cc3)cc(=O)oc2cc1O.
What is the InChIKey of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methoxyphenyl)acetate?
The InChIKey is NYAWDJJJCJJKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O6/c1-3-14-9-17-15(10-21(24)27-19(17)11-18(14)22)12-26-20(23)8-13-4-6-16(25-2)7-5-13/h4-7,9-11,22H,3,8,12H2,1-2H3.
What are the key properties of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methoxyphenyl)acetate?
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methoxyphenyl)acetate has a molecular weight of 368.39 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methoxyphenyl)acetate is sourced from PubChem (CID 8011779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).