(7-hydroxy-2-oxochromen-4-yl)methyl 4-(propan-2-yloxymethyl)benzoate

C21H20O6 — CID 8985800

IUPAC(7-hydroxy-2-oxochromen-4-yl)methyl 4-(propan-2-yloxymethyl)benzoate
SMILESCC(C)OCc1ccc(C(=O)OCc2cc(=O)oc3cc(O)ccc23)cc1
InChIInChI=1S/C21H20O6/c1-13(2)25-11-14-3-5-15(6-4-14)21(24)26-12-16-9-20(23)27-19-10-17(22)7-8-18(16)19/h3-10,13,22H,11-12H2,1-2H3
InChIKeyWZPUIGNLEUHFAD-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.78
Rot. Bonds6

About (7-hydroxy-2-oxochromen-4-yl)methyl 4-(propan-2-yloxymethyl)benzoate

(7-hydroxy-2-oxochromen-4-yl)methyl 4-(propan-2-yloxymethyl)benzoate (PubChem CID 8985800) has the molecular formula C21H20O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is (7-hydroxy-2-oxochromen-4-yl)methyl 4-(propan-2-yloxymethyl)benzoate.

Molecular Properties

Compound Name(7-hydroxy-2-oxochromen-4-yl)methyl 4-(propan-2-yloxymethyl)benzoate
PubChem CID8985800
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Name(7-hydroxy-2-oxochromen-4-yl)methyl 4-(propan-2-yloxymethyl)benzoate
SMILESCC(C)OCc1ccc(C(=O)OCc2cc(=O)oc3cc(O)ccc23)cc1
InChIInChI=1S/C21H20O6/c1-13(2)25-11-14-3-5-15(6-4-14)21(24)26-12-16-9-20(23)27-19-10-17(22)7-8-18(16)19/h3-10,13,22H,11-12H2,1-2H3
InChIKeyWZPUIGNLEUHFAD-UHFFFAOYSA-N
XLogP3.78
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 ≤ 53.78
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-hydroxy-2-oxochromen-4-yl)methyl thiophene-3-carboxylate
CID 30402357
(7-hydroxy-2-oxochromen-4-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646970
(7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8882489
(7-hydroxy-2-oxochromen-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 9291512
(7-hydroxy-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848206
(7-methyl-2-oxochromen-4-yl)methyl 4-iodobenzoate
CID 2628144
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-ethylbenzoate
CID 7775602
(7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-amino-3-[[(2R)-2-amino-3-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-3-oxopropyl]disulfanyl]propanoate
CID 42605597
(7-hydroxy-2-oxochromen-4-yl)methyl thiophene-2-carboxylate
CID 8631408
(7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926473
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-(methoxymethyl)benzoate
CID 7587927
(7-hydroxy-2-oxochromen-4-yl)methyl (E)-pent-2-enoate
CID 8673363

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl 4-(propan-2-yloxymethyl)benzoate?
The IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl 4-(propan-2-yloxymethyl)benzoate (CID 8985800) is (7-hydroxy-2-oxochromen-4-yl)methyl 4-(propan-2-yloxymethyl)benzoate.
What is the SMILES notation for (7-hydroxy-2-oxochromen-4-yl)methyl 4-(propan-2-yloxymethyl)benzoate?
The canonical SMILES for (7-hydroxy-2-oxochromen-4-yl)methyl 4-(propan-2-yloxymethyl)benzoate is CC(C)OCc1ccc(C(=O)OCc2cc(=O)oc3cc(O)ccc23)cc1.
What is the InChIKey of (7-hydroxy-2-oxochromen-4-yl)methyl 4-(propan-2-yloxymethyl)benzoate?
The InChIKey is WZPUIGNLEUHFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O6/c1-13(2)25-11-14-3-5-15(6-4-14)21(24)26-12-16-9-20(23)27-19-10-17(22)7-8-18(16)19/h3-10,13,22H,11-12H2,1-2H3.
What are the key properties of (7-hydroxy-2-oxochromen-4-yl)methyl 4-(propan-2-yloxymethyl)benzoate?
(7-hydroxy-2-oxochromen-4-yl)methyl 4-(propan-2-yloxymethyl)benzoate has a molecular weight of 368.39 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-2-oxochromen-4-yl)methyl 4-(propan-2-yloxymethyl)benzoate is sourced from PubChem (CID 8985800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).