1-O-(2-chloro-6-fluorophenyl) 4-O-heptan-3-yl butanedioate

C17H22ClFO4 — CID 91736515

IUPAC1-O-(2-chloro-6-fluorophenyl) 4-O-heptan-3-yl butanedioate
SMILESCCCCC(CC)OC(=O)CCC(=O)Oc1c(F)cccc1Cl
InChIInChI=1S/C17H22ClFO4/c1-3-5-7-12(4-2)22-15(20)10-11-16(21)23-17-13(18)8-6-9-14(17)19/h6,8-9,12H,3-5,7,10-11H2,1-2H3
InChIKeyBKVDMNWMAQAXTI-UHFFFAOYSA-N
MW344.81 g/mol
LogP4.68
Rot. Bonds9

About 1-O-(2-chloro-6-fluorophenyl) 4-O-heptan-3-yl butanedioate

1-O-(2-chloro-6-fluorophenyl) 4-O-heptan-3-yl butanedioate (PubChem CID 91736515) has the molecular formula C17H22ClFO4 and a molecular weight of 344.81 g/mol. Its IUPAC name is 1-O-(2-chloro-6-fluorophenyl) 4-O-heptan-3-yl butanedioate.

Molecular Properties

Compound Name1-O-(2-chloro-6-fluorophenyl) 4-O-heptan-3-yl butanedioate
PubChem CID91736515
Molecular FormulaC17H22ClFO4
Molecular Weight344.81 g/mol
Exact Mass344.12
IUPAC Name1-O-(2-chloro-6-fluorophenyl) 4-O-heptan-3-yl butanedioate
SMILESCCCCC(CC)OC(=O)CCC(=O)Oc1c(F)cccc1Cl
InChIInChI=1S/C17H22ClFO4/c1-3-5-7-12(4-2)22-15(20)10-11-16(21)23-17-13(18)8-6-9-14(17)19/h6,8-9,12H,3-5,7,10-11H2,1-2H3
InChIKeyBKVDMNWMAQAXTI-UHFFFAOYSA-N
XLogP4.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.81
LogP ≤ 54.68
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

1-O-(2-chloro-6-fluorophenyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
CID 91732359
1-O-(2-chloro-6-fluorophenyl) 5-O-(2,4-dimethylpentan-3-yl) pentanedioate
CID 91738017
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
4-O-octan-4-yl 1-O-(2,4,6-trichlorophenyl) butanedioate
CID 91740618
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
5-O-(2-chloro-6-fluorophenyl) 1-O-(2-methoxyphenyl) pentanedioate
CID 91712401
5-O-(2-chloro-6-fluorophenyl) 1-O-(2,2-dichloroethyl) pentanedioate
CID 91709321
dioctan-3-yl butanedioate
CID 22101652
1-O-(2,3-dichlorophenyl) 4-O-hexan-2-yl butanedioate
CID 91702718
5-O-(2-chloro-6-fluorophenyl) 1-O-[(E)-pent-2-enyl] pentanedioate
CID 91706459

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-chloro-6-fluorophenyl) 4-O-heptan-3-yl butanedioate?
The IUPAC name of 1-O-(2-chloro-6-fluorophenyl) 4-O-heptan-3-yl butanedioate (CID 91736515) is 1-O-(2-chloro-6-fluorophenyl) 4-O-heptan-3-yl butanedioate.
What is the SMILES notation for 1-O-(2-chloro-6-fluorophenyl) 4-O-heptan-3-yl butanedioate?
The canonical SMILES for 1-O-(2-chloro-6-fluorophenyl) 4-O-heptan-3-yl butanedioate is CCCCC(CC)OC(=O)CCC(=O)Oc1c(F)cccc1Cl.
What is the InChIKey of 1-O-(2-chloro-6-fluorophenyl) 4-O-heptan-3-yl butanedioate?
The InChIKey is BKVDMNWMAQAXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFO4/c1-3-5-7-12(4-2)22-15(20)10-11-16(21)23-17-13(18)8-6-9-14(17)19/h6,8-9,12H,3-5,7,10-11H2,1-2H3.
What are the key properties of 1-O-(2-chloro-6-fluorophenyl) 4-O-heptan-3-yl butanedioate?
1-O-(2-chloro-6-fluorophenyl) 4-O-heptan-3-yl butanedioate has a molecular weight of 344.81 g/mol, XLogP of 4.68, 9 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) 4-O-heptan-3-yl butanedioate is sourced from PubChem (CID 91736515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).