2-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]furan

C18H14BrNO4 — CID 168525951

IUPAC2-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]furan
SMILESCOc1ccc(Cc2cc(Br)c(-c3ccco3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H14BrNO4/c1-23-14-6-4-12(5-7-14)9-13-10-15(19)18(16(11-13)20(21)22)17-3-2-8-24-17/h2-8,10-11H,9H2,1H3
InChIKeyRLEVFMPADDDHCR-UHFFFAOYSA-N
MW388.22 g/mol
LogP5.22
Rot. Bonds5

About 2-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]furan

2-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]furan (PubChem CID 168525951) has the molecular formula C18H14BrNO4 and a molecular weight of 388.22 g/mol. Its IUPAC name is 2-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]furan.

Molecular Properties

Compound Name2-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]furan
PubChem CID168525951
Molecular FormulaC18H14BrNO4
Molecular Weight388.22 g/mol
Exact Mass387.01
IUPAC Name2-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]furan
SMILESCOc1ccc(Cc2cc(Br)c(-c3ccco3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H14BrNO4/c1-23-14-6-4-12(5-7-14)9-13-10-15(19)18(16(11-13)20(21)22)17-3-2-8-24-17/h2-8,10-11H,9H2,1H3
InChIKeyRLEVFMPADDDHCR-UHFFFAOYSA-N
XLogP5.22
TPSA65.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.22
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]formamide
CID 168653971
2-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]isoindole-1,3-dione
CID 168517320
1-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitroanilino]-3-chloropropan-2-ol
CID 168637991
4-[(4-methoxyphenyl)methyl]-2-nitro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 75486340
2-(4-bromo-2,3-difluoro-6-nitrophenyl)furan
CID 168526917
N-[(4-bromo-3-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 43222843
dimethyl 1-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]azepine-2,3-dicarboxylate
CID 168647674
methyl 4-(furan-2-yl)-3,5-dinitrobenzoate
CID 168528509
2-(4-bromo-2-methyl-5-nitrophenyl)furan
CID 168525004
2-(2-bromo-4-methoxyphenyl)furan
CID 168524550
N-[(4-bromo-2-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 114380972
2-(4-butyl-2-nitrophenyl)furan
CID 168524592

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]furan?
The IUPAC name of 2-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]furan (CID 168525951) is 2-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]furan.
What is the SMILES notation for 2-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]furan?
The canonical SMILES for 2-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]furan is COc1ccc(Cc2cc(Br)c(-c3ccco3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]furan?
The InChIKey is RLEVFMPADDDHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO4/c1-23-14-6-4-12(5-7-14)9-13-10-15(19)18(16(11-13)20(21)22)17-3-2-8-24-17/h2-8,10-11H,9H2,1H3.
What are the key properties of 2-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]furan?
2-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]furan has a molecular weight of 388.22 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]furan is sourced from PubChem (CID 168525951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).