3-bromo-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-4-ethoxybenzamide

C20H17BrClNO4 — CID 28673589

IUPAC3-bromo-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2ccc(-c3ccc(CO)o3)c(Cl)c2)cc1Br
InChIInChI=1S/C20H17BrClNO4/c1-2-26-19-7-3-12(9-16(19)21)20(25)23-13-4-6-15(17(22)10-13)18-8-5-14(11-24)27-18/h3-10,24H,2,11H2,1H3,(H,23,25)
InChIKeyLUTXFDSURCBLJQ-UHFFFAOYSA-N
MW450.72 g/mol
LogP5.51
Rot. Bonds6

About 3-bromo-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-4-ethoxybenzamide

3-bromo-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-4-ethoxybenzamide (PubChem CID 28673589) has the molecular formula C20H17BrClNO4 and a molecular weight of 450.72 g/mol. Its IUPAC name is 3-bromo-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-4-ethoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-4-ethoxybenzamide
PubChem CID28673589
Molecular FormulaC20H17BrClNO4
Molecular Weight450.72 g/mol
Exact Mass449.00
IUPAC Name3-bromo-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2ccc(-c3ccc(CO)o3)c(Cl)c2)cc1Br
InChIInChI=1S/C20H17BrClNO4/c1-2-26-19-7-3-12(9-16(19)21)20(25)23-13-4-6-15(17(22)10-13)18-8-5-14(11-24)27-18/h3-10,24H,2,11H2,1H3,(H,23,25)
InChIKeyLUTXFDSURCBLJQ-UHFFFAOYSA-N
XLogP5.51
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.72
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]benzamide
CID 28667689
3-chloro-4-ethoxy-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]benzamide
CID 28688107
N-[[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 28688490
N-[[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-4-ethoxybenzamide
CID 28687938
N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-iodobenzamide
CID 28667348
3-bromo-N-[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]benzamide
CID 28667412
3-ethoxy-N-[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]benzamide
CID 28672132
3-chloro-N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]benzamide
CID 28667496
N-(4-benzamidophenyl)-3-bromo-4-ethoxybenzamide
CID 1095399
N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 43866259
2-(2-bromo-4,6-dimethylphenoxy)-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]acetamide
CID 28676626
3-bromo-N-(3,4-dichlorophenyl)-4-propoxybenzamide
CID 17342688

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-4-ethoxybenzamide?
The IUPAC name of 3-bromo-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-4-ethoxybenzamide (CID 28673589) is 3-bromo-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-4-ethoxybenzamide.
What is the SMILES notation for 3-bromo-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-4-ethoxybenzamide?
The canonical SMILES for 3-bromo-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-4-ethoxybenzamide is CCOc1ccc(C(=O)Nc2ccc(-c3ccc(CO)o3)c(Cl)c2)cc1Br.
What is the InChIKey of 3-bromo-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-4-ethoxybenzamide?
The InChIKey is LUTXFDSURCBLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrClNO4/c1-2-26-19-7-3-12(9-16(19)21)20(25)23-13-4-6-15(17(22)10-13)18-8-5-14(11-24)27-18/h3-10,24H,2,11H2,1H3,(H,23,25).
What are the key properties of 3-bromo-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-4-ethoxybenzamide?
3-bromo-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-4-ethoxybenzamide has a molecular weight of 450.72 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-4-ethoxybenzamide is sourced from PubChem (CID 28673589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).