ethyl 2-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)-3-oxopropanoate

C22H19NO5 — CID 10452192

IUPACethyl 2-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)-3-oxopropanoate
SMILESCCOC(=O)C(Cc1cccc2ccccc12)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H19NO5/c1-2-28-22(25)20(21(24)16-10-12-18(13-11-16)23(26)27)14-17-8-5-7-15-6-3-4-9-19(15)17/h3-13,20H,2,14H2,1H3
InChIKeyPUVQRIQPZGQRSZ-UHFFFAOYSA-N
MW377.40 g/mol
LogP4.35
Rot. Bonds7

About ethyl 2-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)-3-oxopropanoate

ethyl 2-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)-3-oxopropanoate (PubChem CID 10452192) has the molecular formula C22H19NO5 and a molecular weight of 377.40 g/mol. Its IUPAC name is ethyl 2-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)-3-oxopropanoate
PubChem CID10452192
Molecular FormulaC22H19NO5
Molecular Weight377.40 g/mol
Exact Mass377.13
IUPAC Nameethyl 2-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)-3-oxopropanoate
SMILESCCOC(=O)C(Cc1cccc2ccccc12)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H19NO5/c1-2-28-22(25)20(21(24)16-10-12-18(13-11-16)23(26)27)14-17-8-5-7-15-6-3-4-9-19(15)17/h3-13,20H,2,14H2,1H3
InChIKeyPUVQRIQPZGQRSZ-UHFFFAOYSA-N
XLogP4.35
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)-3-oxopropanoate 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

[methyl-(2-naphthalen-1-ylacetyl)amino] 4-nitrobenzoate
CID 10522777
ethyl 5-naphthalen-1-yl-4-nitropentanoate
CID 597474
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
CID 12608011
ethyl 2-(4-nitrobenzoyl)benzoate
CID 24722830
ethyl 2-[(3-methyl-2-nitrophenyl)methyl]-3-oxobutanoate
CID 142730406
1,1-diethoxy-4-naphthalen-1-yl-3-nitrobutan-2-ol
CID 19995521
ethyl (2S,3S)-3-hydroxy-2-(hydroxymethyl)-4-naphthalen-1-ylbutanoate
CID 10334298
ethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 12607993
2-bromo-1-(4-nitrophenyl)pentan-1-one
CID 11666378
ethyl (2S)-2-fluoro-5-naphthalen-2-yl-4-(4-nitrophenyl)-5-oxopentanoate
CID 175896778
(3R)-3-naphthalen-1-yl-1-(4-nitrophenyl)butan-1-one
CID 101338138

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)-3-oxopropanoate?
The IUPAC name of ethyl 2-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)-3-oxopropanoate (CID 10452192) is ethyl 2-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 2-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)-3-oxopropanoate?
The canonical SMILES for ethyl 2-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)-3-oxopropanoate is CCOC(=O)C(Cc1cccc2ccccc12)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 2-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)-3-oxopropanoate?
The InChIKey is PUVQRIQPZGQRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO5/c1-2-28-22(25)20(21(24)16-10-12-18(13-11-16)23(26)27)14-17-8-5-7-15-6-3-4-9-19(15)17/h3-13,20H,2,14H2,1H3.
What are the key properties of ethyl 2-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)-3-oxopropanoate?
ethyl 2-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)-3-oxopropanoate has a molecular weight of 377.40 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)-3-oxopropanoate is sourced from PubChem (CID 10452192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).