(3-oxobenzo[f]chromen-1-yl)methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate

C24H15BrO5 — CID 3918011

IUPAC(3-oxobenzo[f]chromen-1-yl)methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)oc2ccc(Br)cc12
InChIInChI=1S/C24H15BrO5/c1-13-18-11-16(25)7-9-19(18)30-23(13)24(27)28-12-15-10-21(26)29-20-8-6-14-4-2-3-5-17(14)22(15)20/h2-11H,12H2,1H3
InChIKeyCOCCLIZGAMMYDH-UHFFFAOYSA-N
MW463.28 g/mol
LogP6.12
Rot. Bonds3

About (3-oxobenzo[f]chromen-1-yl)methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate

(3-oxobenzo[f]chromen-1-yl)methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 3918011) has the molecular formula C24H15BrO5 and a molecular weight of 463.28 g/mol. Its IUPAC name is (3-oxobenzo[f]chromen-1-yl)methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(3-oxobenzo[f]chromen-1-yl)methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
PubChem CID3918011
Molecular FormulaC24H15BrO5
Molecular Weight463.28 g/mol
Exact Mass462.01
IUPAC Name(3-oxobenzo[f]chromen-1-yl)methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)oc2ccc(Br)cc12
InChIInChI=1S/C24H15BrO5/c1-13-18-11-16(25)7-9-19(18)30-23(13)24(27)28-12-15-10-21(26)29-20-8-6-14-4-2-3-5-17(14)22(15)20/h2-11H,12H2,1H3
InChIKeyCOCCLIZGAMMYDH-UHFFFAOYSA-N
XLogP6.12
TPSA69.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.28
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(3-oxobenzo[f]chromen-1-yl)methyl 4-methylbenzoate
CID 2628394
(3-oxobenzo[f]chromen-1-yl)methyl 4-ethylbenzoate
CID 4985700
(3-oxobenzo[f]chromen-1-yl)methyl 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954620
(3-oxobenzo[f]chromen-1-yl)methyl 3-methylsulfonylbenzoate
CID 2528551
(2-bromophenyl)methyl 3-methyl-1-benzofuran-2-carboxylate
CID 7239384
(3-oxobenzo[f]chromen-1-yl)methyl 4-acetamidobenzoate
CID 4802726
(3-oxobenzo[f]chromen-1-yl)methyl 1H-indole-2-carboxylate
CID 7722908
(3-oxobenzo[f]chromen-1-yl)methyl 3-iodobenzoate
CID 3956996
butyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 78915211
2-ethoxyethyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 55354978
(3-oxobenzo[f]chromen-1-yl)methyl 3-methyl-4-nitrobenzoate
CID 2630197
(3-oxobenzo[f]chromen-1-yl)methyl 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7251817

Frequently Asked Questions

What is the IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate (CID 3918011) is (3-oxobenzo[f]chromen-1-yl)methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for (3-oxobenzo[f]chromen-1-yl)methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for (3-oxobenzo[f]chromen-1-yl)methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)oc2ccc(Br)cc12.
What is the InChIKey of (3-oxobenzo[f]chromen-1-yl)methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is COCCLIZGAMMYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15BrO5/c1-13-18-11-16(25)7-9-19(18)30-23(13)24(27)28-12-15-10-21(26)29-20-8-6-14-4-2-3-5-17(14)22(15)20/h2-11H,12H2,1H3.
What are the key properties of (3-oxobenzo[f]chromen-1-yl)methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
(3-oxobenzo[f]chromen-1-yl)methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 463.28 g/mol, XLogP of 6.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxobenzo[f]chromen-1-yl)methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 3918011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).