4-O-(2,2-dichloroethyl) 1-O-(naphthalen-2-ylmethyl) butanedioate

C17H16Cl2O4 — CID 91717334

IUPAC4-O-(2,2-dichloroethyl) 1-O-(naphthalen-2-ylmethyl) butanedioate
SMILESO=C(CCC(=O)OCC(Cl)Cl)OCc1ccc2ccccc2c1
InChIInChI=1S/C17H16Cl2O4/c18-15(19)11-23-17(21)8-7-16(20)22-10-12-5-6-13-3-1-2-4-14(13)9-12/h1-6,9,15H,7-8,10-11H2
InChIKeyIRNAXKBUXAHRGJ-UHFFFAOYSA-N
MW355.22 g/mol
LogP4.01
Rot. Bonds7

About 4-O-(2,2-dichloroethyl) 1-O-(naphthalen-2-ylmethyl) butanedioate

4-O-(2,2-dichloroethyl) 1-O-(naphthalen-2-ylmethyl) butanedioate (PubChem CID 91717334) has the molecular formula C17H16Cl2O4 and a molecular weight of 355.22 g/mol. Its IUPAC name is 4-O-(2,2-dichloroethyl) 1-O-(naphthalen-2-ylmethyl) butanedioate.

Molecular Properties

Compound Name4-O-(2,2-dichloroethyl) 1-O-(naphthalen-2-ylmethyl) butanedioate
PubChem CID91717334
Molecular FormulaC17H16Cl2O4
Molecular Weight355.22 g/mol
Exact Mass354.04
IUPAC Name4-O-(2,2-dichloroethyl) 1-O-(naphthalen-2-ylmethyl) butanedioate
SMILESO=C(CCC(=O)OCC(Cl)Cl)OCc1ccc2ccccc2c1
InChIInChI=1S/C17H16Cl2O4/c18-15(19)11-23-17(21)8-7-16(20)22-10-12-5-6-13-3-1-2-4-14(13)9-12/h1-6,9,15H,7-8,10-11H2
InChIKeyIRNAXKBUXAHRGJ-UHFFFAOYSA-N
XLogP4.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.22
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-O-(2-methylpropyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate
CID 91717144
naphthalen-2-ylmethyl 4-methylpentanoate
CID 135060928
1-O-(naphthalen-2-ylmethyl) 4-O-pentan-3-yl butanedioate
CID 91717333
naphthalen-2-ylmethyl propanoate;hydrochloride
CID 174398920
1-O-(8-chlorooctyl) 5-O-(naphthalen-2-ylmethyl) pentanedioate
CID 91717152
5-O-(naphthalen-2-ylmethyl) 1-O-nonyl pentanedioate
CID 91707978
1-O-(naphthalen-2-ylmethyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate
CID 91717224
1-O-(cyclohexylmethyl) 5-O-(naphthalen-2-ylmethyl) pentanedioate
CID 91717151
5-O-(3-fluorophenyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate
CID 91717214
iodo 2-naphthalen-2-ylacetate
CID 129274840
5-O-hex-4-yn-3-yl 1-O-(naphthalen-2-ylmethyl) pentanedioate
CID 91717290
naphthalen-2-ylmethyl 11-pyridin-1-ium-1-ylundecanoate;bromide;hydrate
CID 139185470

Frequently Asked Questions

What is the IUPAC name of 4-O-(2,2-dichloroethyl) 1-O-(naphthalen-2-ylmethyl) butanedioate?
The IUPAC name of 4-O-(2,2-dichloroethyl) 1-O-(naphthalen-2-ylmethyl) butanedioate (CID 91717334) is 4-O-(2,2-dichloroethyl) 1-O-(naphthalen-2-ylmethyl) butanedioate.
What is the SMILES notation for 4-O-(2,2-dichloroethyl) 1-O-(naphthalen-2-ylmethyl) butanedioate?
The canonical SMILES for 4-O-(2,2-dichloroethyl) 1-O-(naphthalen-2-ylmethyl) butanedioate is O=C(CCC(=O)OCC(Cl)Cl)OCc1ccc2ccccc2c1.
What is the InChIKey of 4-O-(2,2-dichloroethyl) 1-O-(naphthalen-2-ylmethyl) butanedioate?
The InChIKey is IRNAXKBUXAHRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2O4/c18-15(19)11-23-17(21)8-7-16(20)22-10-12-5-6-13-3-1-2-4-14(13)9-12/h1-6,9,15H,7-8,10-11H2.
What are the key properties of 4-O-(2,2-dichloroethyl) 1-O-(naphthalen-2-ylmethyl) butanedioate?
4-O-(2,2-dichloroethyl) 1-O-(naphthalen-2-ylmethyl) butanedioate has a molecular weight of 355.22 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,2-dichloroethyl) 1-O-(naphthalen-2-ylmethyl) butanedioate is sourced from PubChem (CID 91717334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).