(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3,5-dimethoxybenzoate

C21H20O7 — CID 8528731

IUPAC(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3,5-dimethoxybenzoate
SMILESCCc1cc2c(COC(=O)c3cc(OC)cc(OC)c3)cc(=O)oc2cc1O
InChIInChI=1S/C21H20O7/c1-4-12-7-17-14(8-20(23)28-19(17)10-18(12)22)11-27-21(24)13-5-15(25-2)9-16(6-13)26-3/h5-10,22H,4,11H2,1-3H3
InChIKeyGCGTYHYTISEQKV-UHFFFAOYSA-N
MW384.38 g/mol
LogP3.44
Rot. Bonds6

About (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3,5-dimethoxybenzoate

(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3,5-dimethoxybenzoate (PubChem CID 8528731) has the molecular formula C21H20O7 and a molecular weight of 384.38 g/mol. Its IUPAC name is (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3,5-dimethoxybenzoate.

Molecular Properties

Compound Name(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3,5-dimethoxybenzoate
PubChem CID8528731
Molecular FormulaC21H20O7
Molecular Weight384.38 g/mol
Exact Mass384.12
IUPAC Name(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3,5-dimethoxybenzoate
SMILESCCc1cc2c(COC(=O)c3cc(OC)cc(OC)c3)cc(=O)oc2cc1O
InChIInChI=1S/C21H20O7/c1-4-12-7-17-14(8-20(23)28-19(17)10-18(12)22)11-27-21(24)13-5-15(25-2)9-16(6-13)26-3/h5-10,22H,4,11H2,1-3H3
InChIKeyGCGTYHYTISEQKV-UHFFFAOYSA-N
XLogP3.44
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-chloro-4,5-dimethoxybenzoate
CID 7681334
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methoxyphenyl)acetate
CID 8011779
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8604480
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-phenoxypropanoate
CID 8791315
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8728080
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-chlorophenyl)acetate
CID 8579219
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 7967646
(7-methoxy-2-oxochromen-4-yl)methyl 3,4,5-trimethoxybenzoate
CID 3971708
(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 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 41179338
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 8765481
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxybenzoate
CID 7861892

Frequently Asked Questions

What is the IUPAC name of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3,5-dimethoxybenzoate?
The IUPAC name of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3,5-dimethoxybenzoate (CID 8528731) is (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3,5-dimethoxybenzoate.
What is the SMILES notation for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3,5-dimethoxybenzoate?
The canonical SMILES for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3,5-dimethoxybenzoate is CCc1cc2c(COC(=O)c3cc(OC)cc(OC)c3)cc(=O)oc2cc1O.
What is the InChIKey of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3,5-dimethoxybenzoate?
The InChIKey is GCGTYHYTISEQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O7/c1-4-12-7-17-14(8-20(23)28-19(17)10-18(12)22)11-27-21(24)13-5-15(25-2)9-16(6-13)26-3/h5-10,22H,4,11H2,1-3H3.
What are the key properties of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3,5-dimethoxybenzoate?
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3,5-dimethoxybenzoate has a molecular weight of 384.38 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3,5-dimethoxybenzoate is sourced from PubChem (CID 8528731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).