3-(3-naphthalen-2-ylpropanoyloxy)-4-nitrobenzoic acid

C20H15NO6 — CID 86220902

IUPAC3-(3-naphthalen-2-ylpropanoyloxy)-4-nitrobenzoic acid
SMILESO=C(CCc1ccc2ccccc2c1)Oc1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H15NO6/c22-19(10-6-13-5-7-14-3-1-2-4-15(14)11-13)27-18-12-16(20(23)24)8-9-17(18)21(25)26/h1-5,7-9,11-12H,6,10H2,(H,23,24)
InChIKeyPQKZFMGXOCPWHQ-UHFFFAOYSA-N
MW365.34 g/mol
LogP3.98
Rot. Bonds6

About 3-(3-naphthalen-2-ylpropanoyloxy)-4-nitrobenzoic acid

3-(3-naphthalen-2-ylpropanoyloxy)-4-nitrobenzoic acid (PubChem CID 86220902) has the molecular formula C20H15NO6 and a molecular weight of 365.34 g/mol. Its IUPAC name is 3-(3-naphthalen-2-ylpropanoyloxy)-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-(3-naphthalen-2-ylpropanoyloxy)-4-nitrobenzoic acid
PubChem CID86220902
Molecular FormulaC20H15NO6
Molecular Weight365.34 g/mol
Exact Mass365.09
IUPAC Name3-(3-naphthalen-2-ylpropanoyloxy)-4-nitrobenzoic acid
SMILESO=C(CCc1ccc2ccccc2c1)Oc1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H15NO6/c22-19(10-6-13-5-7-14-3-1-2-4-15(14)11-13)27-18-12-16(20(23)24)8-9-17(18)21(25)26/h1-5,7-9,11-12H,6,10H2,(H,23,24)
InChIKeyPQKZFMGXOCPWHQ-UHFFFAOYSA-N
XLogP3.98
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-methylphenyl)methoxy]-4-nitrobenzoic acid
CID 45446282
3-(2-naphthalen-2-ylethoxy)benzoic acid
CID 139922082
(2-methyl-3-nitrophenyl) 3-phenylpropanoate
CID 570503
3-[(2R)-butan-2-yl]oxy-4-nitrobenzoic acid
CID 94357881
4-nitro-3-(thiophen-2-ylmethoxy)benzoic acid
CID 62114686
4-hexanoyloxy-3-nitrobenzoic acid
CID 14057313
3-[(3-bromophenyl)methoxy]-4-nitrobenzoic acid
CID 60711490
1-O-(naphthalen-2-ylmethyl) 4-O-(2-nitrophenyl) (E)-but-2-enedioate
CID 91717295
naphthalene-2-carboxylic acid
CID 175967775
(3-ethyl-4-nitrophenyl)-naphthalen-2-ylmethanone
CID 67094575
3-(3-amino-2-methyl-3-oxopropoxy)-4-nitrobenzoic acid
CID 55041397
(4-methoxy-2-nitrophenyl) 3-(4-propan-2-ylphenyl)propanoate
CID 55770633

Frequently Asked Questions

What is the IUPAC name of 3-(3-naphthalen-2-ylpropanoyloxy)-4-nitrobenzoic acid?
The IUPAC name of 3-(3-naphthalen-2-ylpropanoyloxy)-4-nitrobenzoic acid (CID 86220902) is 3-(3-naphthalen-2-ylpropanoyloxy)-4-nitrobenzoic acid.
What is the SMILES notation for 3-(3-naphthalen-2-ylpropanoyloxy)-4-nitrobenzoic acid?
The canonical SMILES for 3-(3-naphthalen-2-ylpropanoyloxy)-4-nitrobenzoic acid is O=C(CCc1ccc2ccccc2c1)Oc1cc(C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(3-naphthalen-2-ylpropanoyloxy)-4-nitrobenzoic acid?
The InChIKey is PQKZFMGXOCPWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO6/c22-19(10-6-13-5-7-14-3-1-2-4-15(14)11-13)27-18-12-16(20(23)24)8-9-17(18)21(25)26/h1-5,7-9,11-12H,6,10H2,(H,23,24).
What are the key properties of 3-(3-naphthalen-2-ylpropanoyloxy)-4-nitrobenzoic acid?
3-(3-naphthalen-2-ylpropanoyloxy)-4-nitrobenzoic acid has a molecular weight of 365.34 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-naphthalen-2-ylpropanoyloxy)-4-nitrobenzoic acid is sourced from PubChem (CID 86220902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).