1-O-(2-chloro-6-fluorophenyl) 5-O-(2,4-dimethylpentan-3-yl) pentanedioate

C18H24ClFO4 — CID 91738017

IUPAC1-O-(2-chloro-6-fluorophenyl) 5-O-(2,4-dimethylpentan-3-yl) pentanedioate
SMILESCC(C)C(OC(=O)CCCC(=O)Oc1c(F)cccc1Cl)C(C)C
InChIInChI=1S/C18H24ClFO4/c1-11(2)17(12(3)4)23-15(21)9-6-10-16(22)24-18-13(19)7-5-8-14(18)20/h5,7-8,11-12,17H,6,9-10H2,1-4H3
InChIKeyLANLXQHAKBVLPL-UHFFFAOYSA-N
MW358.84 g/mol
LogP4.78
Rot. Bonds8

About 1-O-(2-chloro-6-fluorophenyl) 5-O-(2,4-dimethylpentan-3-yl) pentanedioate

1-O-(2-chloro-6-fluorophenyl) 5-O-(2,4-dimethylpentan-3-yl) pentanedioate (PubChem CID 91738017) has the molecular formula C18H24ClFO4 and a molecular weight of 358.84 g/mol. Its IUPAC name is 1-O-(2-chloro-6-fluorophenyl) 5-O-(2,4-dimethylpentan-3-yl) pentanedioate.

Molecular Properties

Compound Name1-O-(2-chloro-6-fluorophenyl) 5-O-(2,4-dimethylpentan-3-yl) pentanedioate
PubChem CID91738017
Molecular FormulaC18H24ClFO4
Molecular Weight358.84 g/mol
Exact Mass358.13
IUPAC Name1-O-(2-chloro-6-fluorophenyl) 5-O-(2,4-dimethylpentan-3-yl) pentanedioate
SMILESCC(C)C(OC(=O)CCCC(=O)Oc1c(F)cccc1Cl)C(C)C
InChIInChI=1S/C18H24ClFO4/c1-11(2)17(12(3)4)23-15(21)9-6-10-16(22)24-18-13(19)7-5-8-14(18)20/h5,7-8,11-12,17H,6,9-10H2,1-4H3
InChIKeyLANLXQHAKBVLPL-UHFFFAOYSA-N
XLogP4.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.84
LogP ≤ 54.78
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

5-O-(2-chloro-6-fluorophenyl) 1-O-(2-methoxyphenyl) pentanedioate
CID 91712401
1-O-(2-chloro-6-fluorophenyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
CID 91732359
5-O-(2-chloro-6-fluorophenyl) 1-O-(2,2-dichloroethyl) pentanedioate
CID 91709321
5-O-(2-chloro-6-fluorophenyl) 1-O-[(E)-pent-2-enyl] pentanedioate
CID 91706459
1-O-(2-chloro-6-fluorophenyl) 4-O-heptan-3-yl butanedioate
CID 91736515
5-O-(2-chloro-6-fluorophenyl) 1-O-(3-chlorophenyl) pentanedioate
CID 91692622
5-O-(2-chloro-6-fluorophenyl) 1-O-dodecyl pentanedioate
CID 91705818
1-O-(2-chloro-6-fluorophenyl) 4-O-(2,4,6-trichlorophenyl) butanedioate
CID 91692765
5-O-(2-chloro-6-fluorophenyl) 1-O-[(E)-hex-2-enyl] pentanedioate
CID 91706713
4-O-(2-chloro-6-fluorophenyl) 1-O-(2,3,4-trifluorophenyl) butanedioate
CID 91736678
bis(2,6-dichlorophenyl) heptanedioate
CID 91712714
4-(2-chloro-6-fluorophenoxy)butanoic acid
CID 83051076

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-chloro-6-fluorophenyl) 5-O-(2,4-dimethylpentan-3-yl) pentanedioate?
The IUPAC name of 1-O-(2-chloro-6-fluorophenyl) 5-O-(2,4-dimethylpentan-3-yl) pentanedioate (CID 91738017) is 1-O-(2-chloro-6-fluorophenyl) 5-O-(2,4-dimethylpentan-3-yl) pentanedioate.
What is the SMILES notation for 1-O-(2-chloro-6-fluorophenyl) 5-O-(2,4-dimethylpentan-3-yl) pentanedioate?
The canonical SMILES for 1-O-(2-chloro-6-fluorophenyl) 5-O-(2,4-dimethylpentan-3-yl) pentanedioate is CC(C)C(OC(=O)CCCC(=O)Oc1c(F)cccc1Cl)C(C)C.
What is the InChIKey of 1-O-(2-chloro-6-fluorophenyl) 5-O-(2,4-dimethylpentan-3-yl) pentanedioate?
The InChIKey is LANLXQHAKBVLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClFO4/c1-11(2)17(12(3)4)23-15(21)9-6-10-16(22)24-18-13(19)7-5-8-14(18)20/h5,7-8,11-12,17H,6,9-10H2,1-4H3.
What are the key properties of 1-O-(2-chloro-6-fluorophenyl) 5-O-(2,4-dimethylpentan-3-yl) pentanedioate?
1-O-(2-chloro-6-fluorophenyl) 5-O-(2,4-dimethylpentan-3-yl) pentanedioate has a molecular weight of 358.84 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-chloro-6-fluorophenyl) 5-O-(2,4-dimethylpentan-3-yl) pentanedioate is sourced from PubChem (CID 91738017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).