4-chloro-7-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]-2,3-dihydro-1-benzofuran

C16H13ClFNO5 — CID 166065842

IUPAC4-chloro-7-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]-2,3-dihydro-1-benzofuran
SMILESCOc1cc(F)c([N+](=O)[O-])cc1OCc1ccc(Cl)c2c1OCC2
InChIInChI=1S/C16H13ClFNO5/c1-22-14-6-12(18)13(19(20)21)7-15(14)24-8-9-2-3-11(17)10-4-5-23-16(9)10/h2-3,6-7H,4-5,8H2,1H3
InChIKeyGADVJFMXXAULGZ-UHFFFAOYSA-N
MW353.73 g/mol
LogP3.91
Rot. Bonds5

About 4-chloro-7-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]-2,3-dihydro-1-benzofuran

4-chloro-7-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]-2,3-dihydro-1-benzofuran (PubChem CID 166065842) has the molecular formula C16H13ClFNO5 and a molecular weight of 353.73 g/mol. Its IUPAC name is 4-chloro-7-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name4-chloro-7-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]-2,3-dihydro-1-benzofuran
PubChem CID166065842
Molecular FormulaC16H13ClFNO5
Molecular Weight353.73 g/mol
Exact Mass353.05
IUPAC Name4-chloro-7-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]-2,3-dihydro-1-benzofuran
SMILESCOc1cc(F)c([N+](=O)[O-])cc1OCc1ccc(Cl)c2c1OCC2
InChIInChI=1S/C16H13ClFNO5/c1-22-14-6-12(18)13(19(20)21)7-15(14)24-8-9-2-3-11(17)10-4-5-23-16(9)10/h2-3,6-7H,4-5,8H2,1H3
InChIKeyGADVJFMXXAULGZ-UHFFFAOYSA-N
XLogP3.91
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.73
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

5-chloro-8-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]isoquinoline
CID 166065720
1-chloro-8-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]isoquinoline
CID 166065840
8-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]quinoline
CID 166065865
6,7-difluoro-5-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]quinoxaline
CID 166065924
2-chloro-3-[(2,5-difluoro-4-nitrophenoxy)methyl]pyridine
CID 63597772
5-fluoro-2-methoxy-4-nitrobenzonitrile
CID 166638353
6-chloro-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 26977321
2-[[4-(bromomethyl)-2-methoxy-5-nitrophenoxy]methyl]thiophene
CID 43311798
2-[[4-(bromomethyl)-2-methoxy-5-nitrophenoxy]methyl]pyrimidine
CID 62699573
1-(5-fluoro-2-methoxy-4-nitrophenyl)ethanone
CID 131610488
2-chloro-1-[(3-fluoro-4-nitrophenoxy)methyl]-4-methylbenzene
CID 106870898
(4,5-dimethoxy-2-nitrophenyl)methyl-trimethylsilane
CID 14108631

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]-2,3-dihydro-1-benzofuran?
The IUPAC name of 4-chloro-7-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]-2,3-dihydro-1-benzofuran (CID 166065842) is 4-chloro-7-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 4-chloro-7-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]-2,3-dihydro-1-benzofuran?
The canonical SMILES for 4-chloro-7-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]-2,3-dihydro-1-benzofuran is COc1cc(F)c([N+](=O)[O-])cc1OCc1ccc(Cl)c2c1OCC2.
What is the InChIKey of 4-chloro-7-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]-2,3-dihydro-1-benzofuran?
The InChIKey is GADVJFMXXAULGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO5/c1-22-14-6-12(18)13(19(20)21)7-15(14)24-8-9-2-3-11(17)10-4-5-23-16(9)10/h2-3,6-7H,4-5,8H2,1H3.
What are the key properties of 4-chloro-7-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]-2,3-dihydro-1-benzofuran?
4-chloro-7-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]-2,3-dihydro-1-benzofuran has a molecular weight of 353.73 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 166065842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).