(7-bromo-2-oxochromen-4-yl)methyl 2,4-dihydroxybenzoate

C17H11BrO6 — CID 30423185

IUPAC(7-bromo-2-oxochromen-4-yl)methyl 2,4-dihydroxybenzoate
SMILESO=C(OCc1cc(=O)oc2cc(Br)ccc12)c1ccc(O)cc1O
InChIInChI=1S/C17H11BrO6/c18-10-1-3-12-9(5-16(21)24-15(12)6-10)8-23-17(22)13-4-2-11(19)7-14(13)20/h1-7,19-20H,8H2
InChIKeyRCKNLIUADPTZJK-UHFFFAOYSA-N
MW391.17 g/mol
LogP3.32
Rot. Bonds3

About (7-bromo-2-oxochromen-4-yl)methyl 2,4-dihydroxybenzoate

(7-bromo-2-oxochromen-4-yl)methyl 2,4-dihydroxybenzoate (PubChem CID 30423185) has the molecular formula C17H11BrO6 and a molecular weight of 391.17 g/mol. Its IUPAC name is (7-bromo-2-oxochromen-4-yl)methyl 2,4-dihydroxybenzoate.

Molecular Properties

Compound Name(7-bromo-2-oxochromen-4-yl)methyl 2,4-dihydroxybenzoate
PubChem CID30423185
Molecular FormulaC17H11BrO6
Molecular Weight391.17 g/mol
Exact Mass389.97
IUPAC Name(7-bromo-2-oxochromen-4-yl)methyl 2,4-dihydroxybenzoate
SMILESO=C(OCc1cc(=O)oc2cc(Br)ccc12)c1ccc(O)cc1O
InChIInChI=1S/C17H11BrO6/c18-10-1-3-12-9(5-16(21)24-15(12)6-10)8-23-17(22)13-4-2-11(19)7-14(13)20/h1-7,19-20H,8H2
InChIKeyRCKNLIUADPTZJK-UHFFFAOYSA-N
XLogP3.32
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.17
LogP ≤ 53.32
H-Bond Donors ≤ 52
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 5-bromo-2-chlorobenzoate
CID 139011407
(7-bromo-2-oxochromen-4-yl)methyl 4-bromo-2-fluorobenzoate
CID 27982038
(7-hydroxy-2-oxochromen-4-yl)methyl thiophene-3-carboxylate
CID 30402357
(7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 8663087
(7-hydroxy-2-oxochromen-4-yl)methyl thiophene-2-carboxylate
CID 8631408
(7-bromo-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate
CID 16513467
(7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethylbenzoate
CID 2629840
(7-hydroxy-2-oxochromen-4-yl)methyl 4-(propan-2-yloxymethyl)benzoate
CID 8985800
4-(bromomethyl)-7-hydroxychromen-2-one
CID 5465897
(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-bromo-2-oxochromen-4-yl)methyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 55310867
(7-bromo-2-oxochromen-4-yl)methyl 2-(2-chlorophenyl)sulfanylacetate
CID 30425853

Frequently Asked Questions

What is the IUPAC name of (7-bromo-2-oxochromen-4-yl)methyl 2,4-dihydroxybenzoate?
The IUPAC name of (7-bromo-2-oxochromen-4-yl)methyl 2,4-dihydroxybenzoate (CID 30423185) is (7-bromo-2-oxochromen-4-yl)methyl 2,4-dihydroxybenzoate.
What is the SMILES notation for (7-bromo-2-oxochromen-4-yl)methyl 2,4-dihydroxybenzoate?
The canonical SMILES for (7-bromo-2-oxochromen-4-yl)methyl 2,4-dihydroxybenzoate is O=C(OCc1cc(=O)oc2cc(Br)ccc12)c1ccc(O)cc1O.
What is the InChIKey of (7-bromo-2-oxochromen-4-yl)methyl 2,4-dihydroxybenzoate?
The InChIKey is RCKNLIUADPTZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrO6/c18-10-1-3-12-9(5-16(21)24-15(12)6-10)8-23-17(22)13-4-2-11(19)7-14(13)20/h1-7,19-20H,8H2.
What are the key properties of (7-bromo-2-oxochromen-4-yl)methyl 2,4-dihydroxybenzoate?
(7-bromo-2-oxochromen-4-yl)methyl 2,4-dihydroxybenzoate has a molecular weight of 391.17 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-2-oxochromen-4-yl)methyl 2,4-dihydroxybenzoate is sourced from PubChem (CID 30423185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).