N-(2-bromophenyl)-5-[(2-butoxy-5-chlorophenyl)methyl]furan-2-carboxamide

C22H21BrClNO3 — CID 71051921

IUPACN-(2-bromophenyl)-5-[(2-butoxy-5-chlorophenyl)methyl]furan-2-carboxamide
SMILESCCCCOc1ccc(Cl)cc1Cc1ccc(C(=O)Nc2ccccc2Br)o1
InChIInChI=1S/C22H21BrClNO3/c1-2-3-12-27-20-10-8-16(24)13-15(20)14-17-9-11-21(28-17)22(26)25-19-7-5-4-6-18(19)23/h4-11,13H,2-3,12,14H2,1H3,(H,25,26)
InChIKeyJHEQXHPXHPAINR-UHFFFAOYSA-N
MW462.77 g/mol
LogP6.72
Rot. Bonds8

About N-(2-bromophenyl)-5-[(2-butoxy-5-chlorophenyl)methyl]furan-2-carboxamide

N-(2-bromophenyl)-5-[(2-butoxy-5-chlorophenyl)methyl]furan-2-carboxamide (PubChem CID 71051921) has the molecular formula C22H21BrClNO3 and a molecular weight of 462.77 g/mol. Its IUPAC name is N-(2-bromophenyl)-5-[(2-butoxy-5-chlorophenyl)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-5-[(2-butoxy-5-chlorophenyl)methyl]furan-2-carboxamide
PubChem CID71051921
Molecular FormulaC22H21BrClNO3
Molecular Weight462.77 g/mol
Exact Mass461.04
IUPAC NameN-(2-bromophenyl)-5-[(2-butoxy-5-chlorophenyl)methyl]furan-2-carboxamide
SMILESCCCCOc1ccc(Cl)cc1Cc1ccc(C(=O)Nc2ccccc2Br)o1
InChIInChI=1S/C22H21BrClNO3/c1-2-3-12-27-20-10-8-16(24)13-15(20)14-17-9-11-21(28-17)22(26)25-19-7-5-4-6-18(19)23/h4-11,13H,2-3,12,14H2,1H3,(H,25,26)
InChIKeyJHEQXHPXHPAINR-UHFFFAOYSA-N
XLogP6.72
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.77
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-5-[(2-butoxy-5-chlorophenyl)methyl]furan-2-carboxamide?
The IUPAC name of N-(2-bromophenyl)-5-[(2-butoxy-5-chlorophenyl)methyl]furan-2-carboxamide (CID 71051921) is N-(2-bromophenyl)-5-[(2-butoxy-5-chlorophenyl)methyl]furan-2-carboxamide.
What is the SMILES notation for N-(2-bromophenyl)-5-[(2-butoxy-5-chlorophenyl)methyl]furan-2-carboxamide?
The canonical SMILES for N-(2-bromophenyl)-5-[(2-butoxy-5-chlorophenyl)methyl]furan-2-carboxamide is CCCCOc1ccc(Cl)cc1Cc1ccc(C(=O)Nc2ccccc2Br)o1.
What is the InChIKey of N-(2-bromophenyl)-5-[(2-butoxy-5-chlorophenyl)methyl]furan-2-carboxamide?
The InChIKey is JHEQXHPXHPAINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrClNO3/c1-2-3-12-27-20-10-8-16(24)13-15(20)14-17-9-11-21(28-17)22(26)25-19-7-5-4-6-18(19)23/h4-11,13H,2-3,12,14H2,1H3,(H,25,26).
What are the key properties of N-(2-bromophenyl)-5-[(2-butoxy-5-chlorophenyl)methyl]furan-2-carboxamide?
N-(2-bromophenyl)-5-[(2-butoxy-5-chlorophenyl)methyl]furan-2-carboxamide has a molecular weight of 462.77 g/mol, XLogP of 6.72, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-5-[(2-butoxy-5-chlorophenyl)methyl]furan-2-carboxamide is sourced from PubChem (CID 71051921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).