1-O-(3-chlorophenyl) 5-O-naphthalen-2-yl pentanedioate

C21H17ClO4 — CID 91718930

IUPAC1-O-(3-chlorophenyl) 5-O-naphthalen-2-yl pentanedioate
SMILESO=C(CCCC(=O)Oc1ccc2ccccc2c1)Oc1cccc(Cl)c1
InChIInChI=1S/C21H17ClO4/c22-17-7-3-8-18(14-17)25-20(23)9-4-10-21(24)26-19-12-11-15-5-1-2-6-16(15)13-19/h1-3,5-8,11-14H,4,9-10H2
InChIKeyCEOGVYJMBCYZDC-UHFFFAOYSA-N
MW368.82 g/mol
LogP5.17
Rot. Bonds6

About 1-O-(3-chlorophenyl) 5-O-naphthalen-2-yl pentanedioate

1-O-(3-chlorophenyl) 5-O-naphthalen-2-yl pentanedioate (PubChem CID 91718930) has the molecular formula C21H17ClO4 and a molecular weight of 368.82 g/mol. Its IUPAC name is 1-O-(3-chlorophenyl) 5-O-naphthalen-2-yl pentanedioate.

Molecular Properties

Compound Name1-O-(3-chlorophenyl) 5-O-naphthalen-2-yl pentanedioate
PubChem CID91718930
Molecular FormulaC21H17ClO4
Molecular Weight368.82 g/mol
Exact Mass368.08
IUPAC Name1-O-(3-chlorophenyl) 5-O-naphthalen-2-yl pentanedioate
SMILESO=C(CCCC(=O)Oc1ccc2ccccc2c1)Oc1cccc(Cl)c1
InChIInChI=1S/C21H17ClO4/c22-17-7-3-8-18(14-17)25-20(23)9-4-10-21(24)26-19-12-11-15-5-1-2-6-16(15)13-19/h1-3,5-8,11-14H,4,9-10H2
InChIKeyCEOGVYJMBCYZDC-UHFFFAOYSA-N
XLogP5.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.82
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

naphthalen-2-yl 4-chlorobutanoate
CID 532367
(3-chlorophenyl) 5-hydroxypentanoate
CID 174546388
naphthalen-2-yl 4-bromobutanoate
CID 532375
1-O-(3-chlorophenyl) 5-O-(2-methylphenyl) pentanedioate
CID 91733443
1-O-(3-chlorophenyl) 5-O-(2-propan-2-yloxyphenyl) pentanedioate
CID 91704648
8-naphthalen-2-yloxy-8-oxooctanoic acid
CID 70617046
1-O-(3-chlorophenyl) 5-O-(3-methylbutan-2-yl) pentanedioate
CID 91709174
naphthalen-2-yl 3-aminopropanoate
CID 82113672
naphthalen-2-yl hexadecanoate;phenyl hexadecanoate
CID 157132352
1-O-(3-chlorophenyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate
CID 91736060
1-O-(8-chlorooctyl) 5-O-naphthalen-2-yl pentanedioate
CID 91718745
5-O-(2-chloro-6-fluorophenyl) 1-O-(3-chlorophenyl) pentanedioate
CID 91692622

Frequently Asked Questions

What is the IUPAC name of 1-O-(3-chlorophenyl) 5-O-naphthalen-2-yl pentanedioate?
The IUPAC name of 1-O-(3-chlorophenyl) 5-O-naphthalen-2-yl pentanedioate (CID 91718930) is 1-O-(3-chlorophenyl) 5-O-naphthalen-2-yl pentanedioate.
What is the SMILES notation for 1-O-(3-chlorophenyl) 5-O-naphthalen-2-yl pentanedioate?
The canonical SMILES for 1-O-(3-chlorophenyl) 5-O-naphthalen-2-yl pentanedioate is O=C(CCCC(=O)Oc1ccc2ccccc2c1)Oc1cccc(Cl)c1.
What is the InChIKey of 1-O-(3-chlorophenyl) 5-O-naphthalen-2-yl pentanedioate?
The InChIKey is CEOGVYJMBCYZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClO4/c22-17-7-3-8-18(14-17)25-20(23)9-4-10-21(24)26-19-12-11-15-5-1-2-6-16(15)13-19/h1-3,5-8,11-14H,4,9-10H2.
What are the key properties of 1-O-(3-chlorophenyl) 5-O-naphthalen-2-yl pentanedioate?
1-O-(3-chlorophenyl) 5-O-naphthalen-2-yl pentanedioate has a molecular weight of 368.82 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-chlorophenyl) 5-O-naphthalen-2-yl pentanedioate is sourced from PubChem (CID 91718930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).