naphthalen-2-yl (2S)-2-(2,7-dioxoazepan-1-yl)-3-phenylpropanoate

C25H23NO4 — CID 22813489

IUPACnaphthalen-2-yl (2S)-2-(2,7-dioxoazepan-1-yl)-3-phenylpropanoate
SMILESO=C(Oc1ccc2ccccc2c1)[C@H](Cc1ccccc1)N1C(=O)CCCCC1=O
InChIInChI=1S/C25H23NO4/c27-23-12-6-7-13-24(28)26(23)22(16-18-8-2-1-3-9-18)25(29)30-21-15-14-19-10-4-5-11-20(19)17-21/h1-5,8-11,14-15,17,22H,6-7,12-13,16H2/t22-/m0/s1
InChIKeyJZQPZHCNMRCBJB-QFIPXVFZSA-N
MW401.46 g/mol
LogP4.29
Rot. Bonds5

About naphthalen-2-yl (2S)-2-(2,7-dioxoazepan-1-yl)-3-phenylpropanoate

naphthalen-2-yl (2S)-2-(2,7-dioxoazepan-1-yl)-3-phenylpropanoate (PubChem CID 22813489) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is naphthalen-2-yl (2S)-2-(2,7-dioxoazepan-1-yl)-3-phenylpropanoate.

Molecular Properties

Compound Namenaphthalen-2-yl (2S)-2-(2,7-dioxoazepan-1-yl)-3-phenylpropanoate
PubChem CID22813489
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Namenaphthalen-2-yl (2S)-2-(2,7-dioxoazepan-1-yl)-3-phenylpropanoate
SMILESO=C(Oc1ccc2ccccc2c1)[C@H](Cc1ccccc1)N1C(=O)CCCCC1=O
InChIInChI=1S/C25H23NO4/c27-23-12-6-7-13-24(28)26(23)22(16-18-8-2-1-3-9-18)25(29)30-21-15-14-19-10-4-5-11-20(19)17-21/h1-5,8-11,14-15,17,22H,6-7,12-13,16H2/t22-/m0/s1
InChIKeyJZQPZHCNMRCBJB-QFIPXVFZSA-N
XLogP4.29
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze naphthalen-2-yl (2S)-2-(2,7-dioxoazepan-1-yl)-3-phenylpropanoate 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

2-(2,7-dioxoazepan-1-yl)-3-phenylpropanoic acid
CID 43446699
prop-2-enyl (2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoate
CID 102417431
(3-phenoxyphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 2364921
(4-bromophenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 1308345
1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]azepane-2,7-dione
CID 107861522
[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 19187459
dinaphthalen-2-yl (2R,3R)-2,3-dihydroxybutanedioate
CID 139091149
2-(3,5-dioxothiomorpholin-4-yl)-3-phenylpropanoic acid
CID 104570352
ethyl 2-(1,3-dioxoisoindol-2-yl)-3-naphthalen-2-ylpropanoate
CID 101149454
(4-phenylphenyl) (2S)-2-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate
CID 124720811
(4-phenylphenyl) (2S)-2-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate
CID 124720813
(4-methoxyphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 8926973

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl (2S)-2-(2,7-dioxoazepan-1-yl)-3-phenylpropanoate?
The IUPAC name of naphthalen-2-yl (2S)-2-(2,7-dioxoazepan-1-yl)-3-phenylpropanoate (CID 22813489) is naphthalen-2-yl (2S)-2-(2,7-dioxoazepan-1-yl)-3-phenylpropanoate.
What is the SMILES notation for naphthalen-2-yl (2S)-2-(2,7-dioxoazepan-1-yl)-3-phenylpropanoate?
The canonical SMILES for naphthalen-2-yl (2S)-2-(2,7-dioxoazepan-1-yl)-3-phenylpropanoate is O=C(Oc1ccc2ccccc2c1)[C@H](Cc1ccccc1)N1C(=O)CCCCC1=O.
What is the InChIKey of naphthalen-2-yl (2S)-2-(2,7-dioxoazepan-1-yl)-3-phenylpropanoate?
The InChIKey is JZQPZHCNMRCBJB-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H23NO4/c27-23-12-6-7-13-24(28)26(23)22(16-18-8-2-1-3-9-18)25(29)30-21-15-14-19-10-4-5-11-20(19)17-21/h1-5,8-11,14-15,17,22H,6-7,12-13,16H2/t22-/m0/s1.
What are the key properties of naphthalen-2-yl (2S)-2-(2,7-dioxoazepan-1-yl)-3-phenylpropanoate?
naphthalen-2-yl (2S)-2-(2,7-dioxoazepan-1-yl)-3-phenylpropanoate has a molecular weight of 401.46 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl (2S)-2-(2,7-dioxoazepan-1-yl)-3-phenylpropanoate is sourced from PubChem (CID 22813489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).