4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-nitrosoprop-1-enyl]-3-fluorobenzoic acid

C29H26FNO3 — CID 91140209

IUPAC4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-nitrosoprop-1-enyl]-3-fluorobenzoic acid
SMILESCc1ccc(C2=CCC(C)(C)c3cc(C(C=Cc4ccc(C(=O)O)cc4F)N=O)ccc32)cc1
InChIInChI=1S/C29H26FNO3/c1-18-4-6-19(7-5-18)23-14-15-29(2,3)25-16-21(10-12-24(23)25)27(31-34)13-11-20-8-9-22(28(32)33)17-26(20)30/h4-14,16-17,27H,15H2,1-3H3,(H,32,33)
InChIKeyWGFVSLSUDALZGR-UHFFFAOYSA-N
MW455.53 g/mol
LogP7.47
Rot. Bonds6

About 4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-nitrosoprop-1-enyl]-3-fluorobenzoic acid

4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-nitrosoprop-1-enyl]-3-fluorobenzoic acid (PubChem CID 91140209) has the molecular formula C29H26FNO3 and a molecular weight of 455.53 g/mol. Its IUPAC name is 4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-nitrosoprop-1-enyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-nitrosoprop-1-enyl]-3-fluorobenzoic acid
PubChem CID91140209
Molecular FormulaC29H26FNO3
Molecular Weight455.53 g/mol
Exact Mass455.19
IUPAC Name4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-nitrosoprop-1-enyl]-3-fluorobenzoic acid
SMILESCc1ccc(C2=CCC(C)(C)c3cc(C(C=Cc4ccc(C(=O)O)cc4F)N=O)ccc32)cc1
InChIInChI=1S/C29H26FNO3/c1-18-4-6-19(7-5-18)23-14-15-29(2,3)25-16-21(10-12-24(23)25)27(31-34)13-11-20-8-9-22(28(32)33)17-26(20)30/h4-14,16-17,27H,15H2,1-3H3,(H,32,33)
InChIKeyWGFVSLSUDALZGR-UHFFFAOYSA-N
XLogP7.47
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.53
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-nitrosoprop-1-enyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-nitrosoprop-1-enyl]-3-fluorobenzoic acid (CID 91140209) is 4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-nitrosoprop-1-enyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-nitrosoprop-1-enyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-nitrosoprop-1-enyl]-3-fluorobenzoic acid is Cc1ccc(C2=CCC(C)(C)c3cc(C(C=Cc4ccc(C(=O)O)cc4F)N=O)ccc32)cc1.
What is the InChIKey of 4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-nitrosoprop-1-enyl]-3-fluorobenzoic acid?
The InChIKey is WGFVSLSUDALZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FNO3/c1-18-4-6-19(7-5-18)23-14-15-29(2,3)25-16-21(10-12-24(23)25)27(31-34)13-11-20-8-9-22(28(32)33)17-26(20)30/h4-14,16-17,27H,15H2,1-3H3,(H,32,33).
What are the key properties of 4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-nitrosoprop-1-enyl]-3-fluorobenzoic acid?
4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-nitrosoprop-1-enyl]-3-fluorobenzoic acid has a molecular weight of 455.53 g/mol, XLogP of 7.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-nitrosoprop-1-enyl]-3-fluorobenzoic acid is sourced from PubChem (CID 91140209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).