2-methyl-3-[4-(2-methylcyclopentyl)oxy-3-naphthalen-2-yl-5-nitrophenyl]propanoic acid

C26H27NO5 — CID 68825636

IUPAC2-methyl-3-[4-(2-methylcyclopentyl)oxy-3-naphthalen-2-yl-5-nitrophenyl]propanoic acid
SMILESCC(Cc1cc(-c2ccc3ccccc3c2)c(OC2CCCC2C)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C26H27NO5/c1-16-6-5-9-24(16)32-25-22(21-11-10-19-7-3-4-8-20(19)15-21)13-18(12-17(2)26(28)29)14-23(25)27(30)31/h3-4,7-8,10-11,13-17,24H,5-6,9,12H2,1-2H3,(H,28,29)
InChIKeyOWYCEZDKMPSWJN-UHFFFAOYSA-N
MW433.50 g/mol
LogP6.25
Rot. Bonds7

About 2-methyl-3-[4-(2-methylcyclopentyl)oxy-3-naphthalen-2-yl-5-nitrophenyl]propanoic acid

2-methyl-3-[4-(2-methylcyclopentyl)oxy-3-naphthalen-2-yl-5-nitrophenyl]propanoic acid (PubChem CID 68825636) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is 2-methyl-3-[4-(2-methylcyclopentyl)oxy-3-naphthalen-2-yl-5-nitrophenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-(2-methylcyclopentyl)oxy-3-naphthalen-2-yl-5-nitrophenyl]propanoic acid
PubChem CID68825636
Molecular FormulaC26H27NO5
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Name2-methyl-3-[4-(2-methylcyclopentyl)oxy-3-naphthalen-2-yl-5-nitrophenyl]propanoic acid
SMILESCC(Cc1cc(-c2ccc3ccccc3c2)c(OC2CCCC2C)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C26H27NO5/c1-16-6-5-9-24(16)32-25-22(21-11-10-19-7-3-4-8-20(19)15-21)13-18(12-17(2)26(28)29)14-23(25)27(30)31/h3-4,7-8,10-11,13-17,24H,5-6,9,12H2,1-2H3,(H,28,29)
InChIKeyOWYCEZDKMPSWJN-UHFFFAOYSA-N
XLogP6.25
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.50
LogP ≤ 56.25
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'}

Analyze 2-methyl-3-[4-(2-methylcyclopentyl)oxy-3-naphthalen-2-yl-5-nitrophenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-(2-methylcyclopentyl)oxy-3-naphthalen-2-yl-5-nitrophenyl]propanoic acid?
The IUPAC name of 2-methyl-3-[4-(2-methylcyclopentyl)oxy-3-naphthalen-2-yl-5-nitrophenyl]propanoic acid (CID 68825636) is 2-methyl-3-[4-(2-methylcyclopentyl)oxy-3-naphthalen-2-yl-5-nitrophenyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[4-(2-methylcyclopentyl)oxy-3-naphthalen-2-yl-5-nitrophenyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[4-(2-methylcyclopentyl)oxy-3-naphthalen-2-yl-5-nitrophenyl]propanoic acid is CC(Cc1cc(-c2ccc3ccccc3c2)c(OC2CCCC2C)c([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 2-methyl-3-[4-(2-methylcyclopentyl)oxy-3-naphthalen-2-yl-5-nitrophenyl]propanoic acid?
The InChIKey is OWYCEZDKMPSWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO5/c1-16-6-5-9-24(16)32-25-22(21-11-10-19-7-3-4-8-20(19)15-21)13-18(12-17(2)26(28)29)14-23(25)27(30)31/h3-4,7-8,10-11,13-17,24H,5-6,9,12H2,1-2H3,(H,28,29).
What are the key properties of 2-methyl-3-[4-(2-methylcyclopentyl)oxy-3-naphthalen-2-yl-5-nitrophenyl]propanoic acid?
2-methyl-3-[4-(2-methylcyclopentyl)oxy-3-naphthalen-2-yl-5-nitrophenyl]propanoic acid has a molecular weight of 433.50 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-(2-methylcyclopentyl)oxy-3-naphthalen-2-yl-5-nitrophenyl]propanoic acid is sourced from PubChem (CID 68825636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).