(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-phenoxypropanoate

C21H20O6 — CID 8791315

IUPAC(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-phenoxypropanoate
SMILESCCc1cc2c(COC(=O)[C@H](C)Oc3ccccc3)cc(=O)oc2cc1O
InChIInChI=1S/C21H20O6/c1-3-14-9-17-15(10-20(23)27-19(17)11-18(14)22)12-25-21(24)13(2)26-16-7-5-4-6-8-16/h4-11,13,22H,3,12H2,1-2H3/t13-/m0/s1
InChIKeyVVCZGMZEKUOUGD-ZDUSSCGKSA-N
MW368.39 g/mol
LogP3.57
Rot. Bonds6

About (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-phenoxypropanoate

(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-phenoxypropanoate (PubChem CID 8791315) 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 (2S)-2-phenoxypropanoate.

Molecular Properties

Compound Name(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-phenoxypropanoate
PubChem CID8791315
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Name(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-phenoxypropanoate
SMILESCCc1cc2c(COC(=O)[C@H](C)Oc3ccccc3)cc(=O)oc2cc1O
InChIInChI=1S/C21H20O6/c1-3-14-9-17-15(10-20(23)27-19(17)11-18(14)22)12-25-21(24)13(2)26-16-7-5-4-6-8-16/h4-11,13,22H,3,12H2,1-2H3/t13-/m0/s1
InChIKeyVVCZGMZEKUOUGD-ZDUSSCGKSA-N
XLogP3.57
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 ≤ 53.57
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

(7-ethyl-2-oxochromen-4-yl)methyl (2R)-2-phenoxypropanoate
CID 8791114
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-phenylsulfanylpropanoate
CID 7806600
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-methylquinoline-4-carboxylate
CID 7648539
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3,5-dimethoxybenzoate
CID 8528731
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methoxyphenyl)acetate
CID 8011779
(7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(4-cyanophenoxy)propanoate
CID 7983794
(7-methoxy-2-oxochromen-4-yl)methyl 2-(3-chlorophenoxy)propanoate
CID 46793705
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-chlorophenyl)acetate
CID 8579219
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-acetamidophenyl)acetate
CID 8611432
(7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenoxybutanoate
CID 7229879
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 8765481
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 25435161

Frequently Asked Questions

What is the IUPAC name of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-phenoxypropanoate?
The IUPAC name of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-phenoxypropanoate (CID 8791315) is (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-phenoxypropanoate.
What is the SMILES notation for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-phenoxypropanoate?
The canonical SMILES for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-phenoxypropanoate is CCc1cc2c(COC(=O)[C@H](C)Oc3ccccc3)cc(=O)oc2cc1O.
What is the InChIKey of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-phenoxypropanoate?
The InChIKey is VVCZGMZEKUOUGD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H20O6/c1-3-14-9-17-15(10-20(23)27-19(17)11-18(14)22)12-25-21(24)13(2)26-16-7-5-4-6-8-16/h4-11,13,22H,3,12H2,1-2H3/t13-/m0/s1.
What are the key properties of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-phenoxypropanoate?
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-phenoxypropanoate has a molecular weight of 368.39 g/mol, XLogP of 3.57, 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 (2S)-2-phenoxypropanoate is sourced from PubChem (CID 8791315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).