4-(1-chloroethoxycarbonyloxy)but-2-enyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

C21H23ClO6 — CID 67447856

IUPAC4-(1-chloroethoxycarbonyloxy)but-2-enyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc([C@H](C)C(=O)OCC=CCOC(=O)OC(C)Cl)ccc2c1
InChIInChI=1S/C21H23ClO6/c1-14(16-6-7-18-13-19(25-3)9-8-17(18)12-16)20(23)26-10-4-5-11-27-21(24)28-15(2)22/h4-9,12-15H,10-11H2,1-3H3/t14-,15?/m0/s1
InChIKeyLTOSDEDMVARSAC-MLCCFXAWSA-N
MW406.86 g/mol
LogP4.79
Rot. Bonds8

About 4-(1-chloroethoxycarbonyloxy)but-2-enyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

4-(1-chloroethoxycarbonyloxy)but-2-enyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate (PubChem CID 67447856) has the molecular formula C21H23ClO6 and a molecular weight of 406.86 g/mol. Its IUPAC name is 4-(1-chloroethoxycarbonyloxy)but-2-enyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate.

Molecular Properties

Compound Name4-(1-chloroethoxycarbonyloxy)but-2-enyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
PubChem CID67447856
Molecular FormulaC21H23ClO6
Molecular Weight406.86 g/mol
Exact Mass406.12
IUPAC Name4-(1-chloroethoxycarbonyloxy)but-2-enyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc([C@H](C)C(=O)OCC=CCOC(=O)OC(C)Cl)ccc2c1
InChIInChI=1S/C21H23ClO6/c1-14(16-6-7-18-13-19(25-3)9-8-17(18)12-16)20(23)26-10-4-5-11-27-21(24)28-15(2)22/h4-9,12-15H,10-11H2,1-3H3/t14-,15?/m0/s1
InChIKeyLTOSDEDMVARSAC-MLCCFXAWSA-N
XLogP4.79
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.86
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-(1-chloroethoxycarbonyloxy)but-2-enyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate 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-(1-chloroethoxycarbonyloxy)ethylsulfanyl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 67445263
[(2E,4E)-hexa-2,4-dienyl] 2-(6-methoxynaphthalen-2-yl)propanoate
CID 10425510
2-methoxyethyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261822
chloro (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 90693422
[4-(1-chloroethoxycarbonyloxy)oxolan-3-yl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 67445718
butan-2-yl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 10016853
propyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 102378352
butyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 54393649
prop-2-ynyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 500306
[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxymethylphosphonic acid
CID 10031094
2-chlorosulfonylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 51351147
[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl] 4-methoxybenzoate
CID 88878304

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloroethoxycarbonyloxy)but-2-enyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The IUPAC name of 4-(1-chloroethoxycarbonyloxy)but-2-enyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate (CID 67447856) is 4-(1-chloroethoxycarbonyloxy)but-2-enyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate.
What is the SMILES notation for 4-(1-chloroethoxycarbonyloxy)but-2-enyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The canonical SMILES for 4-(1-chloroethoxycarbonyloxy)but-2-enyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate is COc1ccc2cc([C@H](C)C(=O)OCC=CCOC(=O)OC(C)Cl)ccc2c1.
What is the InChIKey of 4-(1-chloroethoxycarbonyloxy)but-2-enyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The InChIKey is LTOSDEDMVARSAC-MLCCFXAWSA-N. The full InChI is InChI=1S/C21H23ClO6/c1-14(16-6-7-18-13-19(25-3)9-8-17(18)12-16)20(23)26-10-4-5-11-27-21(24)28-15(2)22/h4-9,12-15H,10-11H2,1-3H3/t14-,15?/m0/s1.
What are the key properties of 4-(1-chloroethoxycarbonyloxy)but-2-enyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
4-(1-chloroethoxycarbonyloxy)but-2-enyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate has a molecular weight of 406.86 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloroethoxycarbonyloxy)but-2-enyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate is sourced from PubChem (CID 67447856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).