3-(4-fluorophenyl)-4-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]phenol

C22H18FNO4 — CID 91255814

IUPAC3-(4-fluorophenyl)-4-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]phenol
SMILESCc1cc([N+](=O)[O-])c2c(c1Oc1ccc(O)cc1-c1ccc(F)cc1)CCC2
InChIInChI=1S/C22H18FNO4/c1-13-11-20(24(26)27)17-3-2-4-18(17)22(13)28-21-10-9-16(25)12-19(21)14-5-7-15(23)8-6-14/h5-12,25H,2-4H2,1H3
InChIKeyCUXWZBLCAKYJTH-UHFFFAOYSA-N
MW379.39 g/mol
LogP5.70
Rot. Bonds4

About 3-(4-fluorophenyl)-4-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]phenol

3-(4-fluorophenyl)-4-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]phenol (PubChem CID 91255814) has the molecular formula C22H18FNO4 and a molecular weight of 379.39 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]phenol.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]phenol
PubChem CID91255814
Molecular FormulaC22H18FNO4
Molecular Weight379.39 g/mol
Exact Mass379.12
IUPAC Name3-(4-fluorophenyl)-4-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]phenol
SMILESCc1cc([N+](=O)[O-])c2c(c1Oc1ccc(O)cc1-c1ccc(F)cc1)CCC2
InChIInChI=1S/C22H18FNO4/c1-13-11-20(24(26)27)17-3-2-4-18(17)22(13)28-21-10-9-16(25)12-19(21)14-5-7-15(23)8-6-14/h5-12,25H,2-4H2,1H3
InChIKeyCUXWZBLCAKYJTH-UHFFFAOYSA-N
XLogP5.70
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.39
LogP ≤ 55.70
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-4-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]phenol?
The IUPAC name of 3-(4-fluorophenyl)-4-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]phenol (CID 91255814) is 3-(4-fluorophenyl)-4-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]phenol.
What is the SMILES notation for 3-(4-fluorophenyl)-4-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]phenol?
The canonical SMILES for 3-(4-fluorophenyl)-4-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]phenol is Cc1cc([N+](=O)[O-])c2c(c1Oc1ccc(O)cc1-c1ccc(F)cc1)CCC2.
What is the InChIKey of 3-(4-fluorophenyl)-4-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]phenol?
The InChIKey is CUXWZBLCAKYJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FNO4/c1-13-11-20(24(26)27)17-3-2-4-18(17)22(13)28-21-10-9-16(25)12-19(21)14-5-7-15(23)8-6-14/h5-12,25H,2-4H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-4-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]phenol?
3-(4-fluorophenyl)-4-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]phenol has a molecular weight of 379.39 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]phenol is sourced from PubChem (CID 91255814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).