(4-cyano-2-ethoxyphenyl) 5-bromo-3-methylfuran-2-carboxylate

C15H12BrNO4 — CID 55774223

IUPAC(4-cyano-2-ethoxyphenyl) 5-bromo-3-methylfuran-2-carboxylate
SMILESCCOc1cc(C#N)ccc1OC(=O)c1oc(Br)cc1C
InChIInChI=1S/C15H12BrNO4/c1-3-19-12-7-10(8-17)4-5-11(12)20-15(18)14-9(2)6-13(16)21-14/h4-7H,3H2,1-2H3
InChIKeyZTCLQVNRIZGKMT-UHFFFAOYSA-N
MW350.17 g/mol
LogP3.84
Rot. Bonds4

About (4-cyano-2-ethoxyphenyl) 5-bromo-3-methylfuran-2-carboxylate

(4-cyano-2-ethoxyphenyl) 5-bromo-3-methylfuran-2-carboxylate (PubChem CID 55774223) has the molecular formula C15H12BrNO4 and a molecular weight of 350.17 g/mol. Its IUPAC name is (4-cyano-2-ethoxyphenyl) 5-bromo-3-methylfuran-2-carboxylate.

Molecular Properties

Compound Name(4-cyano-2-ethoxyphenyl) 5-bromo-3-methylfuran-2-carboxylate
PubChem CID55774223
Molecular FormulaC15H12BrNO4
Molecular Weight350.17 g/mol
Exact Mass348.99
IUPAC Name(4-cyano-2-ethoxyphenyl) 5-bromo-3-methylfuran-2-carboxylate
SMILESCCOc1cc(C#N)ccc1OC(=O)c1oc(Br)cc1C
InChIInChI=1S/C15H12BrNO4/c1-3-19-12-7-10(8-17)4-5-11(12)20-15(18)14-9(2)6-13(16)21-14/h4-7H,3H2,1-2H3
InChIKeyZTCLQVNRIZGKMT-UHFFFAOYSA-N
XLogP3.84
TPSA72.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-cyano-2-ethoxyphenyl) 5-bromofuran-2-carboxylate
CID 47098625
(4-cyano-2-ethoxyphenyl) 3-methylbenzoate
CID 2974964
(4-cyano-2-ethoxyphenyl) 2-bromo-4-fluorobenzoate
CID 55387822
(4-cyano-2-ethoxyphenyl) 3,5-dimethoxybenzoate
CID 8799982
(4-cyano-2-ethoxyphenyl) 2-(3,4-dimethylphenyl)acetate
CID 8799809
(4-cyano-2-ethoxyphenyl) 2-(4-chlorophenyl)acetate
CID 8799991
5-cyano-2-ethoxybenzoic acid
CID 51712745
4-[2-(4-bromophenyl)-2-oxoethoxy]-3-ethoxybenzonitrile
CID 7993336
(2-bromo-4-cyano-6-ethoxyphenyl) 2-(4-cyano-2-ethoxyphenoxy)acetate
CID 24524803
(4-cyano-2-ethoxyphenyl) 4-(diethylsulfamoyl)benzoate
CID 8800071
4-[(4-bromophenyl)methoxy]-3-ethoxybenzonitrile
CID 22681511
N-(4-bromo-2-methylphenyl)-2-(4-cyano-2-ethoxyphenoxy)acetamide
CID 7993139

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-ethoxyphenyl) 5-bromo-3-methylfuran-2-carboxylate?
The IUPAC name of (4-cyano-2-ethoxyphenyl) 5-bromo-3-methylfuran-2-carboxylate (CID 55774223) is (4-cyano-2-ethoxyphenyl) 5-bromo-3-methylfuran-2-carboxylate.
What is the SMILES notation for (4-cyano-2-ethoxyphenyl) 5-bromo-3-methylfuran-2-carboxylate?
The canonical SMILES for (4-cyano-2-ethoxyphenyl) 5-bromo-3-methylfuran-2-carboxylate is CCOc1cc(C#N)ccc1OC(=O)c1oc(Br)cc1C.
What is the InChIKey of (4-cyano-2-ethoxyphenyl) 5-bromo-3-methylfuran-2-carboxylate?
The InChIKey is ZTCLQVNRIZGKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO4/c1-3-19-12-7-10(8-17)4-5-11(12)20-15(18)14-9(2)6-13(16)21-14/h4-7H,3H2,1-2H3.
What are the key properties of (4-cyano-2-ethoxyphenyl) 5-bromo-3-methylfuran-2-carboxylate?
(4-cyano-2-ethoxyphenyl) 5-bromo-3-methylfuran-2-carboxylate has a molecular weight of 350.17 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-ethoxyphenyl) 5-bromo-3-methylfuran-2-carboxylate is sourced from PubChem (CID 55774223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).