benzyl 2-(3-chloropropyl)-1,3-dioxolane-4-carboxylate;benzyl formate

C22H25ClO6 — CID 142400085

IUPACbenzyl 2-(3-chloropropyl)-1,3-dioxolane-4-carboxylate;benzyl formate
SMILESO=C(OCc1ccccc1)C1COC(CCCCl)O1.O=COCc1ccccc1
InChIInChI=1S/C14H17ClO4.C8H8O2/c15-8-4-7-13-17-10-12(19-13)14(16)18-9-11-5-2-1-3-6-11;9-7-10-6-8-4-2-1-3-5-8/h1-3,5-6,12-13H,4,7-10H2;1-5,7H,6H2
InChIKeyIAJDCQWFIQIDHZ-UHFFFAOYSA-N
MW420.89 g/mol
LogP3.85
Rot. Bonds9

About benzyl 2-(3-chloropropyl)-1,3-dioxolane-4-carboxylate;benzyl formate

benzyl 2-(3-chloropropyl)-1,3-dioxolane-4-carboxylate;benzyl formate (PubChem CID 142400085) has the molecular formula C22H25ClO6 and a molecular weight of 420.89 g/mol. Its IUPAC name is benzyl 2-(3-chloropropyl)-1,3-dioxolane-4-carboxylate;benzyl formate.

Molecular Properties

Compound Namebenzyl 2-(3-chloropropyl)-1,3-dioxolane-4-carboxylate;benzyl formate
PubChem CID142400085
Molecular FormulaC22H25ClO6
Molecular Weight420.89 g/mol
Exact Mass420.13
IUPAC Namebenzyl 2-(3-chloropropyl)-1,3-dioxolane-4-carboxylate;benzyl formate
SMILESO=C(OCc1ccccc1)C1COC(CCCCl)O1.O=COCc1ccccc1
InChIInChI=1S/C14H17ClO4.C8H8O2/c15-8-4-7-13-17-10-12(19-13)14(16)18-9-11-5-2-1-3-6-11;9-7-10-6-8-4-2-1-3-5-8/h1-3,5-6,12-13H,4,7-10H2;1-5,7H,6H2
InChIKeyIAJDCQWFIQIDHZ-UHFFFAOYSA-N
XLogP3.85
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.89
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-[3-(4-methylpiperazin-1-yl)propyl]-1,3-dioxolane-4-carboxylate
CID 135210844
methyl 2-[(3S)-3-(dibenzylamino)-4-oxo-4-phenylmethoxybutyl]-1,3-dioxolane-4-carboxylate
CID 118437564
methyl (4S)-2-[3-(dibenzylamino)-4-oxo-4-phenylmethoxybutyl]-1,3-dioxolane-4-carboxylate
CID 118437565
(4R)-2-(phenylmethoxymethyl)-1,3-dioxolane-4-carboxylic acid
CID 177185442
benzyl 2-oxooxetane-3-carboxylate
CID 102128365
benzyl dioxepane-3-carboxylate
CID 174990901
benzyl (3S,5S)-5-methyloxolane-3-carboxylate
CID 102519565
benzyl (4R)-5-hydroxy-4-phenylmethoxyoxane-2-carboxylate
CID 66677365
benzyl 2-(3-chloropropyl)-6-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate
CID 11034607
benzyl 7-chloro-2-hydroxyiminoheptanoate
CID 73432719
benzyl 6-propan-2-yloxane-2-carboxylate
CID 134164699
benzyl 1,3-dioxole-2-carboxylate
CID 91151024

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(3-chloropropyl)-1,3-dioxolane-4-carboxylate;benzyl formate?
The IUPAC name of benzyl 2-(3-chloropropyl)-1,3-dioxolane-4-carboxylate;benzyl formate (CID 142400085) is benzyl 2-(3-chloropropyl)-1,3-dioxolane-4-carboxylate;benzyl formate.
What is the SMILES notation for benzyl 2-(3-chloropropyl)-1,3-dioxolane-4-carboxylate;benzyl formate?
The canonical SMILES for benzyl 2-(3-chloropropyl)-1,3-dioxolane-4-carboxylate;benzyl formate is O=C(OCc1ccccc1)C1COC(CCCCl)O1.O=COCc1ccccc1.
What is the InChIKey of benzyl 2-(3-chloropropyl)-1,3-dioxolane-4-carboxylate;benzyl formate?
The InChIKey is IAJDCQWFIQIDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO4.C8H8O2/c15-8-4-7-13-17-10-12(19-13)14(16)18-9-11-5-2-1-3-6-11;9-7-10-6-8-4-2-1-3-5-8/h1-3,5-6,12-13H,4,7-10H2;1-5,7H,6H2.
What are the key properties of benzyl 2-(3-chloropropyl)-1,3-dioxolane-4-carboxylate;benzyl formate?
benzyl 2-(3-chloropropyl)-1,3-dioxolane-4-carboxylate;benzyl formate has a molecular weight of 420.89 g/mol, XLogP of 3.85, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(3-chloropropyl)-1,3-dioxolane-4-carboxylate;benzyl formate is sourced from PubChem (CID 142400085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).