[4-(1-chloroethoxycarbonyloxy)oxolan-3-yl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

C21H23ClO7 — CID 67445718

IUPAC[4-(1-chloroethoxycarbonyloxy)oxolan-3-yl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc([C@H](C)C(=O)OC3COCC3OC(=O)OC(C)Cl)ccc2c1
InChIInChI=1S/C21H23ClO7/c1-12(14-4-5-16-9-17(25-3)7-6-15(16)8-14)20(23)28-18-10-26-11-19(18)29-21(24)27-13(2)22/h4-9,12-13,18-19H,10-11H2,1-3H3/t12-,13?,18?,19?/m0/s1
InChIKeyQLXQHLUSLXCNKR-PPQKOSGMSA-N
MW422.86 g/mol
LogP4.00
Rot. Bonds6

About [4-(1-chloroethoxycarbonyloxy)oxolan-3-yl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

[4-(1-chloroethoxycarbonyloxy)oxolan-3-yl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate (PubChem CID 67445718) has the molecular formula C21H23ClO7 and a molecular weight of 422.86 g/mol. Its IUPAC name is [4-(1-chloroethoxycarbonyloxy)oxolan-3-yl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate.

Molecular Properties

Compound Name[4-(1-chloroethoxycarbonyloxy)oxolan-3-yl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
PubChem CID67445718
Molecular FormulaC21H23ClO7
Molecular Weight422.86 g/mol
Exact Mass422.11
IUPAC Name[4-(1-chloroethoxycarbonyloxy)oxolan-3-yl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc([C@H](C)C(=O)OC3COCC3OC(=O)OC(C)Cl)ccc2c1
InChIInChI=1S/C21H23ClO7/c1-12(14-4-5-16-9-17(25-3)7-6-15(16)8-14)20(23)28-18-10-26-11-19(18)29-21(24)27-13(2)22/h4-9,12-13,18-19H,10-11H2,1-3H3/t12-,13?,18?,19?/m0/s1
InChIKeyQLXQHLUSLXCNKR-PPQKOSGMSA-N
XLogP4.00
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.86
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(1-chloroethoxycarbonyloxy)but-2-enyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 67447856
2-[2-(1-chloroethoxycarbonyloxy)ethylsulfanyl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 67445263
chloro (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 90693422
[4-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxymethyl]cyclohexyl]methyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 164936733
[(2R)-oxan-2-yl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 98108373
butan-2-yl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 10016853
[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl] 4-methoxybenzoate
CID 88878304
[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-(6-methoxynaphthalen-2-yl)propanoate
CID 23277003
3-(6-methoxynaphthalen-2-yl)butan-2-one
CID 13292512
2-methoxyethyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261822
(2S)-N-hydroxy-2-(6-methoxynaphthalen-2-yl)propanamide
CID 92850098
[(1S)-3-oxo-1H-2-benzofuran-1-yl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 155930869

Frequently Asked Questions

What is the IUPAC name of [4-(1-chloroethoxycarbonyloxy)oxolan-3-yl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The IUPAC name of [4-(1-chloroethoxycarbonyloxy)oxolan-3-yl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate (CID 67445718) is [4-(1-chloroethoxycarbonyloxy)oxolan-3-yl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate.
What is the SMILES notation for [4-(1-chloroethoxycarbonyloxy)oxolan-3-yl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The canonical SMILES for [4-(1-chloroethoxycarbonyloxy)oxolan-3-yl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate is COc1ccc2cc([C@H](C)C(=O)OC3COCC3OC(=O)OC(C)Cl)ccc2c1.
What is the InChIKey of [4-(1-chloroethoxycarbonyloxy)oxolan-3-yl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The InChIKey is QLXQHLUSLXCNKR-PPQKOSGMSA-N. The full InChI is InChI=1S/C21H23ClO7/c1-12(14-4-5-16-9-17(25-3)7-6-15(16)8-14)20(23)28-18-10-26-11-19(18)29-21(24)27-13(2)22/h4-9,12-13,18-19H,10-11H2,1-3H3/t12-,13?,18?,19?/m0/s1.
What are the key properties of [4-(1-chloroethoxycarbonyloxy)oxolan-3-yl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
[4-(1-chloroethoxycarbonyloxy)oxolan-3-yl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate has a molecular weight of 422.86 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-chloroethoxycarbonyloxy)oxolan-3-yl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate is sourced from PubChem (CID 67445718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).