1-O-(8-chlorooctyl) 5-O-naphthalen-2-yl pentanedioate

C23H29ClO4 — CID 91718745

IUPAC1-O-(8-chlorooctyl) 5-O-naphthalen-2-yl pentanedioate
SMILESO=C(CCCC(=O)Oc1ccc2ccccc2c1)OCCCCCCCCCl
InChIInChI=1S/C23H29ClO4/c24-16-7-3-1-2-4-8-17-27-22(25)12-9-13-23(26)28-21-15-14-19-10-5-6-11-20(19)18-21/h5-6,10-11,14-15,18H,1-4,7-9,12-13,16-17H2
InChIKeyGKAQSGVZZCACSJ-UHFFFAOYSA-N
MW404.93 g/mol
LogP6.04
Rot. Bonds13

About 1-O-(8-chlorooctyl) 5-O-naphthalen-2-yl pentanedioate

1-O-(8-chlorooctyl) 5-O-naphthalen-2-yl pentanedioate (PubChem CID 91718745) has the molecular formula C23H29ClO4 and a molecular weight of 404.93 g/mol. Its IUPAC name is 1-O-(8-chlorooctyl) 5-O-naphthalen-2-yl pentanedioate.

Molecular Properties

Compound Name1-O-(8-chlorooctyl) 5-O-naphthalen-2-yl pentanedioate
PubChem CID91718745
Molecular FormulaC23H29ClO4
Molecular Weight404.93 g/mol
Exact Mass404.18
IUPAC Name1-O-(8-chlorooctyl) 5-O-naphthalen-2-yl pentanedioate
SMILESO=C(CCCC(=O)Oc1ccc2ccccc2c1)OCCCCCCCCCl
InChIInChI=1S/C23H29ClO4/c24-16-7-3-1-2-4-8-17-27-22(25)12-9-13-23(26)28-21-15-14-19-10-5-6-11-20(19)18-21/h5-6,10-11,14-15,18H,1-4,7-9,12-13,16-17H2
InChIKeyGKAQSGVZZCACSJ-UHFFFAOYSA-N
XLogP6.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.93
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

naphthalen-2-yl 4-chlorobutanoate
CID 532367
7-O-naphthalen-2-yl 1-O-pentyl heptanedioate
CID 91718857
1-O-(8-chlorooctyl) 5-O-(naphthalen-2-ylmethyl) pentanedioate
CID 91717152
1-O-(6-chlorohexyl) 4-O-phenyl butanedioate
CID 91701908
5-O-(4-acetylphenyl) 1-O-(8-chlorooctyl) pentanedioate
CID 91707441
8-naphthalen-2-yloxy-8-oxooctanoic acid
CID 70617046
naphthalen-2-yl 4-bromobutanoate
CID 532375
1-O-(3-chlorophenyl) 5-O-naphthalen-2-yl pentanedioate
CID 91718930
naphthalen-2-yl 3-aminopropanoate
CID 82113672
1-O-(2-methylpropyl) 10-O-naphthalen-2-yl decanedioate
CID 91718888
1-O-(2-methylpropyl) 7-O-naphthalen-2-yl heptanedioate
CID 91718854
1-O-(8-chlorooctyl) 5-O-(3-phenylpropyl) pentanedioate
CID 91710180

Frequently Asked Questions

What is the IUPAC name of 1-O-(8-chlorooctyl) 5-O-naphthalen-2-yl pentanedioate?
The IUPAC name of 1-O-(8-chlorooctyl) 5-O-naphthalen-2-yl pentanedioate (CID 91718745) is 1-O-(8-chlorooctyl) 5-O-naphthalen-2-yl pentanedioate.
What is the SMILES notation for 1-O-(8-chlorooctyl) 5-O-naphthalen-2-yl pentanedioate?
The canonical SMILES for 1-O-(8-chlorooctyl) 5-O-naphthalen-2-yl pentanedioate is O=C(CCCC(=O)Oc1ccc2ccccc2c1)OCCCCCCCCCl.
What is the InChIKey of 1-O-(8-chlorooctyl) 5-O-naphthalen-2-yl pentanedioate?
The InChIKey is GKAQSGVZZCACSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClO4/c24-16-7-3-1-2-4-8-17-27-22(25)12-9-13-23(26)28-21-15-14-19-10-5-6-11-20(19)18-21/h5-6,10-11,14-15,18H,1-4,7-9,12-13,16-17H2.
What are the key properties of 1-O-(8-chlorooctyl) 5-O-naphthalen-2-yl pentanedioate?
1-O-(8-chlorooctyl) 5-O-naphthalen-2-yl pentanedioate has a molecular weight of 404.93 g/mol, XLogP of 6.04, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(8-chlorooctyl) 5-O-naphthalen-2-yl pentanedioate is sourced from PubChem (CID 91718745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).