4-[3-[3,3-dimethyl-1-(4-methylphenyl)inden-5-yl]-3-nitrosoprop-1-enyl]-3-fluorobenzoic acid

C28H24FNO3 — CID 90894625

IUPAC4-[3-[3,3-dimethyl-1-(4-methylphenyl)inden-5-yl]-3-nitrosoprop-1-enyl]-3-fluorobenzoic acid
SMILESCc1ccc(C2=CC(C)(C)c3cc(C(C=Cc4ccc(C(=O)O)cc4F)N=O)ccc32)cc1
InChIInChI=1S/C28H24FNO3/c1-17-4-6-18(7-5-17)23-16-28(2,3)24-14-20(10-12-22(23)24)26(30-33)13-11-19-8-9-21(27(31)32)15-25(19)29/h4-16,26H,1-3H3,(H,31,32)
InChIKeyXPJDQXFIGFRZRK-UHFFFAOYSA-N
MW441.50 g/mol
LogP7.08
Rot. Bonds6

About 4-[3-[3,3-dimethyl-1-(4-methylphenyl)inden-5-yl]-3-nitrosoprop-1-enyl]-3-fluorobenzoic acid

4-[3-[3,3-dimethyl-1-(4-methylphenyl)inden-5-yl]-3-nitrosoprop-1-enyl]-3-fluorobenzoic acid (PubChem CID 90894625) has the molecular formula C28H24FNO3 and a molecular weight of 441.50 g/mol. Its IUPAC name is 4-[3-[3,3-dimethyl-1-(4-methylphenyl)inden-5-yl]-3-nitrosoprop-1-enyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-[3,3-dimethyl-1-(4-methylphenyl)inden-5-yl]-3-nitrosoprop-1-enyl]-3-fluorobenzoic acid
PubChem CID90894625
Molecular FormulaC28H24FNO3
Molecular Weight441.50 g/mol
Exact Mass441.17
IUPAC Name4-[3-[3,3-dimethyl-1-(4-methylphenyl)inden-5-yl]-3-nitrosoprop-1-enyl]-3-fluorobenzoic acid
SMILESCc1ccc(C2=CC(C)(C)c3cc(C(C=Cc4ccc(C(=O)O)cc4F)N=O)ccc32)cc1
InChIInChI=1S/C28H24FNO3/c1-17-4-6-18(7-5-17)23-16-28(2,3)24-14-20(10-12-22(23)24)26(30-33)13-11-19-8-9-21(27(31)32)15-25(19)29/h4-16,26H,1-3H3,(H,31,32)
InChIKeyXPJDQXFIGFRZRK-UHFFFAOYSA-N
XLogP7.08
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.50
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3,3-dimethyl-1-(4-methylphenyl)inden-5-yl]-3-nitrosoprop-1-enyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[3-[3,3-dimethyl-1-(4-methylphenyl)inden-5-yl]-3-nitrosoprop-1-enyl]-3-fluorobenzoic acid (CID 90894625) is 4-[3-[3,3-dimethyl-1-(4-methylphenyl)inden-5-yl]-3-nitrosoprop-1-enyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[3-[3,3-dimethyl-1-(4-methylphenyl)inden-5-yl]-3-nitrosoprop-1-enyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[3-[3,3-dimethyl-1-(4-methylphenyl)inden-5-yl]-3-nitrosoprop-1-enyl]-3-fluorobenzoic acid is Cc1ccc(C2=CC(C)(C)c3cc(C(C=Cc4ccc(C(=O)O)cc4F)N=O)ccc32)cc1.
What is the InChIKey of 4-[3-[3,3-dimethyl-1-(4-methylphenyl)inden-5-yl]-3-nitrosoprop-1-enyl]-3-fluorobenzoic acid?
The InChIKey is XPJDQXFIGFRZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FNO3/c1-17-4-6-18(7-5-17)23-16-28(2,3)24-14-20(10-12-22(23)24)26(30-33)13-11-19-8-9-21(27(31)32)15-25(19)29/h4-16,26H,1-3H3,(H,31,32).
What are the key properties of 4-[3-[3,3-dimethyl-1-(4-methylphenyl)inden-5-yl]-3-nitrosoprop-1-enyl]-3-fluorobenzoic acid?
4-[3-[3,3-dimethyl-1-(4-methylphenyl)inden-5-yl]-3-nitrosoprop-1-enyl]-3-fluorobenzoic acid has a molecular weight of 441.50 g/mol, XLogP of 7.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3,3-dimethyl-1-(4-methylphenyl)inden-5-yl]-3-nitrosoprop-1-enyl]-3-fluorobenzoic acid is sourced from PubChem (CID 90894625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).