(7-hydroxy-2-oxochromen-4-yl)methyl 5-bromo-2-chlorobenzoate

C17H10BrClO5 — CID 139011407

IUPAC(7-hydroxy-2-oxochromen-4-yl)methyl 5-bromo-2-chlorobenzoate
SMILESO=C(OCc1cc(=O)oc2cc(O)ccc12)c1cc(Br)ccc1Cl
InChIInChI=1S/C17H10BrClO5/c18-10-1-4-14(19)13(6-10)17(22)23-8-9-5-16(21)24-15-7-11(20)2-3-12(9)15/h1-7,20H,8H2
InChIKeySWEHLZCLNXASCI-UHFFFAOYSA-N
MW409.62 g/mol
LogP4.27
Rot. Bonds3

About (7-hydroxy-2-oxochromen-4-yl)methyl 5-bromo-2-chlorobenzoate

(7-hydroxy-2-oxochromen-4-yl)methyl 5-bromo-2-chlorobenzoate (PubChem CID 139011407) has the molecular formula C17H10BrClO5 and a molecular weight of 409.62 g/mol. Its IUPAC name is (7-hydroxy-2-oxochromen-4-yl)methyl 5-bromo-2-chlorobenzoate.

Molecular Properties

Compound Name(7-hydroxy-2-oxochromen-4-yl)methyl 5-bromo-2-chlorobenzoate
PubChem CID139011407
Molecular FormulaC17H10BrClO5
Molecular Weight409.62 g/mol
Exact Mass407.94
IUPAC Name(7-hydroxy-2-oxochromen-4-yl)methyl 5-bromo-2-chlorobenzoate
SMILESO=C(OCc1cc(=O)oc2cc(O)ccc12)c1cc(Br)ccc1Cl
InChIInChI=1S/C17H10BrClO5/c18-10-1-4-14(19)13(6-10)17(22)23-8-9-5-16(21)24-15-7-11(20)2-3-12(9)15/h1-7,20H,8H2
InChIKeySWEHLZCLNXASCI-UHFFFAOYSA-N
XLogP4.27
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.62
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze (7-hydroxy-2-oxochromen-4-yl)methyl 5-bromo-2-chlorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7-bromo-2-oxochromen-4-yl)methyl 2,4-dihydroxybenzoate
CID 30423185
(7-bromo-2-oxochromen-4-yl)methyl 4-bromo-2-fluorobenzoate
CID 27982038
(7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,4-dichlorophenyl)acetate
CID 7951138
(7-bromo-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate
CID 16513467
(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 2-(2-chlorophenyl)sulfanylacetate
CID 30425853
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-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(chloroamino)-3-[[(2R)-2-(chloroamino)-3-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-3-oxopropyl]disulfanyl]propanoate
CID 89151804
(7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-chloro-2,6-dimethylphenoxy)acetate
CID 8631396

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl 5-bromo-2-chlorobenzoate?
The IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl 5-bromo-2-chlorobenzoate (CID 139011407) is (7-hydroxy-2-oxochromen-4-yl)methyl 5-bromo-2-chlorobenzoate.
What is the SMILES notation for (7-hydroxy-2-oxochromen-4-yl)methyl 5-bromo-2-chlorobenzoate?
The canonical SMILES for (7-hydroxy-2-oxochromen-4-yl)methyl 5-bromo-2-chlorobenzoate is O=C(OCc1cc(=O)oc2cc(O)ccc12)c1cc(Br)ccc1Cl.
What is the InChIKey of (7-hydroxy-2-oxochromen-4-yl)methyl 5-bromo-2-chlorobenzoate?
The InChIKey is SWEHLZCLNXASCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrClO5/c18-10-1-4-14(19)13(6-10)17(22)23-8-9-5-16(21)24-15-7-11(20)2-3-12(9)15/h1-7,20H,8H2.
What are the key properties of (7-hydroxy-2-oxochromen-4-yl)methyl 5-bromo-2-chlorobenzoate?
(7-hydroxy-2-oxochromen-4-yl)methyl 5-bromo-2-chlorobenzoate has a molecular weight of 409.62 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-2-oxochromen-4-yl)methyl 5-bromo-2-chlorobenzoate is sourced from PubChem (CID 139011407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).