3-[3-naphthalen-2-yl-5-nitro-4-(3-phenylpropoxy)phenyl]propanoic acid

C28H25NO5 — CID 68826828

IUPAC3-[3-naphthalen-2-yl-5-nitro-4-(3-phenylpropoxy)phenyl]propanoic acid
SMILESO=C(O)CCc1cc(-c2ccc3ccccc3c2)c(OCCCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C28H25NO5/c30-27(31)15-12-21-17-25(24-14-13-22-10-4-5-11-23(22)19-24)28(26(18-21)29(32)33)34-16-6-9-20-7-2-1-3-8-20/h1-5,7-8,10-11,13-14,17-19H,6,9,12,15-16H2,(H,30,31)
InChIKeyOAMBRMMDZAJPKL-UHFFFAOYSA-N
MW455.51 g/mol
LogP6.44
Rot. Bonds10

About 3-[3-naphthalen-2-yl-5-nitro-4-(3-phenylpropoxy)phenyl]propanoic acid

3-[3-naphthalen-2-yl-5-nitro-4-(3-phenylpropoxy)phenyl]propanoic acid (PubChem CID 68826828) has the molecular formula C28H25NO5 and a molecular weight of 455.51 g/mol. Its IUPAC name is 3-[3-naphthalen-2-yl-5-nitro-4-(3-phenylpropoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-naphthalen-2-yl-5-nitro-4-(3-phenylpropoxy)phenyl]propanoic acid
PubChem CID68826828
Molecular FormulaC28H25NO5
Molecular Weight455.51 g/mol
Exact Mass455.17
IUPAC Name3-[3-naphthalen-2-yl-5-nitro-4-(3-phenylpropoxy)phenyl]propanoic acid
SMILESO=C(O)CCc1cc(-c2ccc3ccccc3c2)c(OCCCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C28H25NO5/c30-27(31)15-12-21-17-25(24-14-13-22-10-4-5-11-23(22)19-24)28(26(18-21)29(32)33)34-16-6-9-20-7-2-1-3-8-20/h1-5,7-8,10-11,13-14,17-19H,6,9,12,15-16H2,(H,30,31)
InChIKeyOAMBRMMDZAJPKL-UHFFFAOYSA-N
XLogP6.44
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[4-[2-(4-methylphenyl)ethoxy]-3-naphthalen-2-yl-5-nitrophenyl]propanoate
CID 22558791
methyl 4-(4-butoxy-3-nitro-5-phenylphenyl)butanoate
CID 22616629
methyl 3-[4-(2-methylcyclopentyl)oxy-3-naphthalen-2-yl-5-nitrophenyl]propanoate
CID 22558933
3-[4-(cyclopentylmethoxy)-3-(1-methylindol-5-yl)-5-nitrophenyl]propanoic acid
CID 68826720
3-(4-methoxy-3-naphthalen-2-ylphenyl)propanoic acid
CID 22559255
1,3,5-trinitro-2-(4-phenylbutoxy)benzene
CID 175210852
3-[4-cyclopentyloxy-3-(1-methylindol-5-yl)-5-nitrophenyl]propanoic acid
CID 68828274
3-[3-amino-5-(1H-indazol-5-yl)-4-(2-phenylethoxy)phenyl]propanoic acid
CID 174472406
3-[5-(2-nitrophenyl)-2-phenylmethoxyphenyl]propanoic acid
CID 24804842
3-[4-(3-nitro-2-pyridinyl)phenyl]propanoic acid
CID 70658634
2-methyl-3-[4-(2-methylcyclopentyl)oxy-3-naphthalen-2-yl-5-nitrophenyl]propanoic acid
CID 68825636
methyl 3-[3-amino-4-[2-(4-methylphenyl)ethoxy]-5-naphthalen-2-ylphenyl]propanoate
CID 22558773

Frequently Asked Questions

What is the IUPAC name of 3-[3-naphthalen-2-yl-5-nitro-4-(3-phenylpropoxy)phenyl]propanoic acid?
The IUPAC name of 3-[3-naphthalen-2-yl-5-nitro-4-(3-phenylpropoxy)phenyl]propanoic acid (CID 68826828) is 3-[3-naphthalen-2-yl-5-nitro-4-(3-phenylpropoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-naphthalen-2-yl-5-nitro-4-(3-phenylpropoxy)phenyl]propanoic acid?
The canonical SMILES for 3-[3-naphthalen-2-yl-5-nitro-4-(3-phenylpropoxy)phenyl]propanoic acid is O=C(O)CCc1cc(-c2ccc3ccccc3c2)c(OCCCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[3-naphthalen-2-yl-5-nitro-4-(3-phenylpropoxy)phenyl]propanoic acid?
The InChIKey is OAMBRMMDZAJPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO5/c30-27(31)15-12-21-17-25(24-14-13-22-10-4-5-11-23(22)19-24)28(26(18-21)29(32)33)34-16-6-9-20-7-2-1-3-8-20/h1-5,7-8,10-11,13-14,17-19H,6,9,12,15-16H2,(H,30,31).
What are the key properties of 3-[3-naphthalen-2-yl-5-nitro-4-(3-phenylpropoxy)phenyl]propanoic acid?
3-[3-naphthalen-2-yl-5-nitro-4-(3-phenylpropoxy)phenyl]propanoic acid has a molecular weight of 455.51 g/mol, XLogP of 6.44, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-naphthalen-2-yl-5-nitro-4-(3-phenylpropoxy)phenyl]propanoic acid is sourced from PubChem (CID 68826828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).