2-nitrooxyethyl 3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxybenzoate

C23H21NO8 — CID 10365904

IUPAC2-nitrooxyethyl 3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxybenzoate
SMILESCOc1ccc2cc([C@H](C)C(=O)Oc3cccc(C(=O)OCCO[N+](=O)[O-])c3)ccc2c1
InChIInChI=1S/C23H21NO8/c1-15(16-6-7-18-13-20(29-2)9-8-17(18)12-16)22(25)32-21-5-3-4-19(14-21)23(26)30-10-11-31-24(27)28/h3-9,12-15H,10-11H2,1-2H3/t15-/m0/s1
InChIKeyNOHQXWBGGRNPSH-HNNXBMFYSA-N
MW439.42 g/mol
LogP3.92
Rot. Bonds9

About 2-nitrooxyethyl 3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxybenzoate

2-nitrooxyethyl 3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxybenzoate (PubChem CID 10365904) has the molecular formula C23H21NO8 and a molecular weight of 439.42 g/mol. Its IUPAC name is 2-nitrooxyethyl 3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxybenzoate.

Molecular Properties

Compound Name2-nitrooxyethyl 3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxybenzoate
PubChem CID10365904
Molecular FormulaC23H21NO8
Molecular Weight439.42 g/mol
Exact Mass439.13
IUPAC Name2-nitrooxyethyl 3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxybenzoate
SMILESCOc1ccc2cc([C@H](C)C(=O)Oc3cccc(C(=O)OCCO[N+](=O)[O-])c3)ccc2c1
InChIInChI=1S/C23H21NO8/c1-15(16-6-7-18-13-20(29-2)9-8-17(18)12-16)22(25)32-21-5-3-4-19(14-21)23(26)30-10-11-31-24(27)28/h3-9,12-15H,10-11H2,1-2H3/t15-/m0/s1
InChIKeyNOHQXWBGGRNPSH-HNNXBMFYSA-N
XLogP3.92
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-nitrooxyethyl 3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxybenzoate with MolForge

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

Launch Full Analysis

Related Compounds

phenyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 129098564
[3-(nitrooxymethyl)phenyl]methyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 143021689
2-(2-nitrooxyethylsulfonyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 10409347
(3-phenylmethoxyphenyl) (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 102519033
2-methoxyethyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261822
(5-bromonaphthalen-2-yl) (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 97104193
naphthalen-1-yl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 97104194
[2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 69039161
[4-[2-[2-(6-methoxynaphthalen-2-yl)propanoyl]hydrazinyl]-4-oxobutyl] nitrate
CID 73081355
(2S)-2-(6-methoxynaphthalen-2-yl)-2-[4-(2-nitrooxyethoxycarbonyl)phenyl]propanoic acid
CID 66624318
propyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 102378352
[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl] 4-methoxybenzoate
CID 88878304

Frequently Asked Questions

What is the IUPAC name of 2-nitrooxyethyl 3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxybenzoate?
The IUPAC name of 2-nitrooxyethyl 3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxybenzoate (CID 10365904) is 2-nitrooxyethyl 3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxybenzoate.
What is the SMILES notation for 2-nitrooxyethyl 3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxybenzoate?
The canonical SMILES for 2-nitrooxyethyl 3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxybenzoate is COc1ccc2cc([C@H](C)C(=O)Oc3cccc(C(=O)OCCO[N+](=O)[O-])c3)ccc2c1.
What is the InChIKey of 2-nitrooxyethyl 3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxybenzoate?
The InChIKey is NOHQXWBGGRNPSH-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H21NO8/c1-15(16-6-7-18-13-20(29-2)9-8-17(18)12-16)22(25)32-21-5-3-4-19(14-21)23(26)30-10-11-31-24(27)28/h3-9,12-15H,10-11H2,1-2H3/t15-/m0/s1.
What are the key properties of 2-nitrooxyethyl 3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxybenzoate?
2-nitrooxyethyl 3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxybenzoate has a molecular weight of 439.42 g/mol, XLogP of 3.92, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrooxyethyl 3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxybenzoate is sourced from PubChem (CID 10365904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).