(2S)-2-(6-methoxynaphthalen-2-yl)-2-[4-(2-nitrooxyethoxycarbonyl)phenyl]propanoic acid

C23H21NO8 — CID 66624318

IUPAC(2S)-2-(6-methoxynaphthalen-2-yl)-2-[4-(2-nitrooxyethoxycarbonyl)phenyl]propanoic acid
SMILESCOc1ccc2cc([C@@](C)(C(=O)O)c3ccc(C(=O)OCCO[N+](=O)[O-])cc3)ccc2c1
InChIInChI=1S/C23H21NO8/c1-23(22(26)27,19-9-5-17-14-20(30-2)10-6-16(17)13-19)18-7-3-15(4-8-18)21(25)31-11-12-32-24(28)29/h3-10,13-14H,11-12H2,1-2H3,(H,26,27)/t23-/m0/s1
InChIKeyIFIAUVOLJDVUQP-QHCPKHFHSA-N
MW439.42 g/mol
LogP3.60
Rot. Bonds9

About (2S)-2-(6-methoxynaphthalen-2-yl)-2-[4-(2-nitrooxyethoxycarbonyl)phenyl]propanoic acid

(2S)-2-(6-methoxynaphthalen-2-yl)-2-[4-(2-nitrooxyethoxycarbonyl)phenyl]propanoic acid (PubChem CID 66624318) has the molecular formula C23H21NO8 and a molecular weight of 439.42 g/mol. Its IUPAC name is (2S)-2-(6-methoxynaphthalen-2-yl)-2-[4-(2-nitrooxyethoxycarbonyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(6-methoxynaphthalen-2-yl)-2-[4-(2-nitrooxyethoxycarbonyl)phenyl]propanoic acid
PubChem CID66624318
Molecular FormulaC23H21NO8
Molecular Weight439.42 g/mol
Exact Mass439.13
IUPAC Name(2S)-2-(6-methoxynaphthalen-2-yl)-2-[4-(2-nitrooxyethoxycarbonyl)phenyl]propanoic acid
SMILESCOc1ccc2cc([C@@](C)(C(=O)O)c3ccc(C(=O)OCCO[N+](=O)[O-])cc3)ccc2c1
InChIInChI=1S/C23H21NO8/c1-23(22(26)27,19-9-5-17-14-20(30-2)10-6-16(17)13-19)18-7-3-15(4-8-18)21(25)31-11-12-32-24(28)29/h3-10,13-14H,11-12H2,1-2H3,(H,26,27)/t23-/m0/s1
InChIKeyIFIAUVOLJDVUQP-QHCPKHFHSA-N
XLogP3.60
TPSA125.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze (2S)-2-(6-methoxynaphthalen-2-yl)-2-[4-(2-nitrooxyethoxycarbonyl)phenyl]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

Related Compounds

(2S,4S)-2-(6-methoxynaphthalen-2-yl)-2-methyl-4,5-dinitrooxypentanoic acid
CID 87079878
2-nitrooxyethyl 3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxybenzoate
CID 10365904
1-O-methyl 3-O-[2-(2-nitrooxyethylsulfonyl)ethyl] 2-(6-methoxynaphthalen-2-yl)-2-methylpropanedioate
CID 90905916
2-[2-(4-methoxybenzoyl)oxyethoxy]ethyl 4-methoxybenzoate
CID 154279201
methyl (2S)-2-(6-methoxynaphthalen-2-yl)-2-methyl-3-[methyl(3-nitrooxypropyl)amino]-3-oxopropanoate
CID 91165232
3-ethoxy-2-(6-methoxynaphthalen-2-yl)-2-methyl-3-oxopropanoic acid
CID 101052171
8-(4-methoxybenzoyl)oxyoctyl 4-methoxybenzoate
CID 22375919
2-acetamido-2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 63702147
[2-hydroxy-2-(4-methoxyphenyl)propyl] nitrate
CID 10751764
2-(2-nitrooxyethoxy)ethyl 4-sulfanylbenzoate
CID 143690793
(4-hydroxy-4-methylpentyl) 4-methoxybenzoate
CID 102099474
4-(6-methoxynaphthalen-2-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 65298740

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(6-methoxynaphthalen-2-yl)-2-[4-(2-nitrooxyethoxycarbonyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-(6-methoxynaphthalen-2-yl)-2-[4-(2-nitrooxyethoxycarbonyl)phenyl]propanoic acid (CID 66624318) is (2S)-2-(6-methoxynaphthalen-2-yl)-2-[4-(2-nitrooxyethoxycarbonyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(6-methoxynaphthalen-2-yl)-2-[4-(2-nitrooxyethoxycarbonyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(6-methoxynaphthalen-2-yl)-2-[4-(2-nitrooxyethoxycarbonyl)phenyl]propanoic acid is COc1ccc2cc([C@@](C)(C(=O)O)c3ccc(C(=O)OCCO[N+](=O)[O-])cc3)ccc2c1.
What is the InChIKey of (2S)-2-(6-methoxynaphthalen-2-yl)-2-[4-(2-nitrooxyethoxycarbonyl)phenyl]propanoic acid?
The InChIKey is IFIAUVOLJDVUQP-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H21NO8/c1-23(22(26)27,19-9-5-17-14-20(30-2)10-6-16(17)13-19)18-7-3-15(4-8-18)21(25)31-11-12-32-24(28)29/h3-10,13-14H,11-12H2,1-2H3,(H,26,27)/t23-/m0/s1.
What are the key properties of (2S)-2-(6-methoxynaphthalen-2-yl)-2-[4-(2-nitrooxyethoxycarbonyl)phenyl]propanoic acid?
(2S)-2-(6-methoxynaphthalen-2-yl)-2-[4-(2-nitrooxyethoxycarbonyl)phenyl]propanoic acid has a molecular weight of 439.42 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(6-methoxynaphthalen-2-yl)-2-[4-(2-nitrooxyethoxycarbonyl)phenyl]propanoic acid is sourced from PubChem (CID 66624318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).