(4-cyano-2-ethoxyphenyl) 5-bromofuran-2-carboxylate

C14H10BrNO4 — CID 47098625

IUPAC(4-cyano-2-ethoxyphenyl) 5-bromofuran-2-carboxylate
SMILESCCOc1cc(C#N)ccc1OC(=O)c1ccc(Br)o1
InChIInChI=1S/C14H10BrNO4/c1-2-18-12-7-9(8-16)3-4-10(12)20-14(17)11-5-6-13(15)19-11/h3-7H,2H2,1H3
InChIKeyQOLNBIUGXFVLDK-UHFFFAOYSA-N
MW336.14 g/mol
LogP3.53
Rot. Bonds4

About (4-cyano-2-ethoxyphenyl) 5-bromofuran-2-carboxylate

(4-cyano-2-ethoxyphenyl) 5-bromofuran-2-carboxylate (PubChem CID 47098625) has the molecular formula C14H10BrNO4 and a molecular weight of 336.14 g/mol. Its IUPAC name is (4-cyano-2-ethoxyphenyl) 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name(4-cyano-2-ethoxyphenyl) 5-bromofuran-2-carboxylate
PubChem CID47098625
Molecular FormulaC14H10BrNO4
Molecular Weight336.14 g/mol
Exact Mass334.98
IUPAC Name(4-cyano-2-ethoxyphenyl) 5-bromofuran-2-carboxylate
SMILESCCOc1cc(C#N)ccc1OC(=O)c1ccc(Br)o1
InChIInChI=1S/C14H10BrNO4/c1-2-18-12-7-9(8-16)3-4-10(12)20-14(17)11-5-6-13(15)19-11/h3-7H,2H2,1H3
InChIKeyQOLNBIUGXFVLDK-UHFFFAOYSA-N
XLogP3.53
TPSA72.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.14
LogP ≤ 53.53
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-bromo-3-methylfuran-2-carboxylate
CID 55774223
(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-(4-chlorophenyl)acetate
CID 8799991
(4-cyano-2-ethoxyphenyl) 2-(3,4-dimethylphenyl)acetate
CID 8799809
(2-bromo-4-cyano-6-ethoxyphenyl) 2-(4-cyano-2-ethoxyphenoxy)acetate
CID 24524803
4-[(4-bromophenyl)methoxy]-3-ethoxybenzonitrile
CID 22681511
(4-cyano-2-ethoxyphenyl) 3-(4-methoxyphenyl)propanoate
CID 8799792
5-cyano-2-ethoxybenzoic acid
CID 51712745
(4-cyano-2-ethoxyphenyl) 2-(2,6-dichlorophenyl)acetate
CID 8800013
(4-cyano-2-ethoxyphenyl) 2-(4-phenylmethoxyphenoxy)acetate
CID 8800134

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-ethoxyphenyl) 5-bromofuran-2-carboxylate?
The IUPAC name of (4-cyano-2-ethoxyphenyl) 5-bromofuran-2-carboxylate (CID 47098625) is (4-cyano-2-ethoxyphenyl) 5-bromofuran-2-carboxylate.
What is the SMILES notation for (4-cyano-2-ethoxyphenyl) 5-bromofuran-2-carboxylate?
The canonical SMILES for (4-cyano-2-ethoxyphenyl) 5-bromofuran-2-carboxylate is CCOc1cc(C#N)ccc1OC(=O)c1ccc(Br)o1.
What is the InChIKey of (4-cyano-2-ethoxyphenyl) 5-bromofuran-2-carboxylate?
The InChIKey is QOLNBIUGXFVLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO4/c1-2-18-12-7-9(8-16)3-4-10(12)20-14(17)11-5-6-13(15)19-11/h3-7H,2H2,1H3.
What are the key properties of (4-cyano-2-ethoxyphenyl) 5-bromofuran-2-carboxylate?
(4-cyano-2-ethoxyphenyl) 5-bromofuran-2-carboxylate has a molecular weight of 336.14 g/mol, XLogP of 3.53, 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-bromofuran-2-carboxylate is sourced from PubChem (CID 47098625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).