(6,7-dimethyl-2-oxochromen-4-yl)methyl 5-bromofuran-2-carboxylate

C17H13BrO5 — CID 8014150

IUPAC(6,7-dimethyl-2-oxochromen-4-yl)methyl 5-bromofuran-2-carboxylate
SMILESCc1cc2oc(=O)cc(COC(=O)c3ccc(Br)o3)c2cc1C
InChIInChI=1S/C17H13BrO5/c1-9-5-12-11(7-16(19)23-14(12)6-10(9)2)8-21-17(20)13-3-4-15(18)22-13/h3-7H,8H2,1-2H3
InChIKeyAVXDOOTYKHAEHN-UHFFFAOYSA-N
MW377.19 g/mol
LogP4.12
Rot. Bonds3

About (6,7-dimethyl-2-oxochromen-4-yl)methyl 5-bromofuran-2-carboxylate

(6,7-dimethyl-2-oxochromen-4-yl)methyl 5-bromofuran-2-carboxylate (PubChem CID 8014150) has the molecular formula C17H13BrO5 and a molecular weight of 377.19 g/mol. Its IUPAC name is (6,7-dimethyl-2-oxochromen-4-yl)methyl 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 5-bromofuran-2-carboxylate
PubChem CID8014150
Molecular FormulaC17H13BrO5
Molecular Weight377.19 g/mol
Exact Mass375.99
IUPAC Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 5-bromofuran-2-carboxylate
SMILESCc1cc2oc(=O)cc(COC(=O)c3ccc(Br)o3)c2cc1C
InChIInChI=1S/C17H13BrO5/c1-9-5-12-11(7-16(19)23-14(12)6-10(9)2)8-21-17(20)13-3-4-15(18)22-13/h3-7H,8H2,1-2H3
InChIKeyAVXDOOTYKHAEHN-UHFFFAOYSA-N
XLogP4.12
TPSA69.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.19
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 5-bromofuran-2-carboxylate
CID 4574680
(7-ethyl-2-oxochromen-4-yl)methyl 5-bromofuran-2-carboxylate
CID 8014134
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(3,4-dimethylphenyl)acetate
CID 8527160
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(4-methoxyphenyl)acetate
CID 7705430
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate
CID 7477032
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-methylbenzoate
CID 7382063
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-fluorobenzoate
CID 7864171
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2,4-difluorobenzoate
CID 7764002
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-oxo-1H-pyridine-3-carboxylate
CID 8786245
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-phenylbenzoate
CID 7229157
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2,5-dimethoxybenzoate
CID 7561182
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3,3-diphenylpropanoate
CID 7795348

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 5-bromofuran-2-carboxylate?
The IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 5-bromofuran-2-carboxylate (CID 8014150) is (6,7-dimethyl-2-oxochromen-4-yl)methyl 5-bromofuran-2-carboxylate.
What is the SMILES notation for (6,7-dimethyl-2-oxochromen-4-yl)methyl 5-bromofuran-2-carboxylate?
The canonical SMILES for (6,7-dimethyl-2-oxochromen-4-yl)methyl 5-bromofuran-2-carboxylate is Cc1cc2oc(=O)cc(COC(=O)c3ccc(Br)o3)c2cc1C.
What is the InChIKey of (6,7-dimethyl-2-oxochromen-4-yl)methyl 5-bromofuran-2-carboxylate?
The InChIKey is AVXDOOTYKHAEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrO5/c1-9-5-12-11(7-16(19)23-14(12)6-10(9)2)8-21-17(20)13-3-4-15(18)22-13/h3-7H,8H2,1-2H3.
What are the key properties of (6,7-dimethyl-2-oxochromen-4-yl)methyl 5-bromofuran-2-carboxylate?
(6,7-dimethyl-2-oxochromen-4-yl)methyl 5-bromofuran-2-carboxylate has a molecular weight of 377.19 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethyl-2-oxochromen-4-yl)methyl 5-bromofuran-2-carboxylate is sourced from PubChem (CID 8014150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).