3-O-[4-(4-chlorophenyl)-3-fluorophenyl] 1-O-[4-(4-cyanophenyl)-3-fluorophenyl] propanedioate

C28H16ClF2NO4 — CID 123362678

IUPAC3-O-[4-(4-chlorophenyl)-3-fluorophenyl] 1-O-[4-(4-cyanophenyl)-3-fluorophenyl] propanedioate
SMILESN#Cc1ccc(-c2ccc(OC(=O)CC(=O)Oc3ccc(-c4ccc(Cl)cc4)c(F)c3)cc2F)cc1
InChIInChI=1S/C28H16ClF2NO4/c29-20-7-5-19(6-8-20)24-12-10-22(14-26(24)31)36-28(34)15-27(33)35-21-9-11-23(25(30)13-21)18-3-1-17(16-32)2-4-18/h1-14H,15H2
InChIKeyMOACCKCRJRYGRR-UHFFFAOYSA-N
MW503.89 g/mol
LogP6.72
Rot. Bonds6

About 3-O-[4-(4-chlorophenyl)-3-fluorophenyl] 1-O-[4-(4-cyanophenyl)-3-fluorophenyl] propanedioate

3-O-[4-(4-chlorophenyl)-3-fluorophenyl] 1-O-[4-(4-cyanophenyl)-3-fluorophenyl] propanedioate (PubChem CID 123362678) has the molecular formula C28H16ClF2NO4 and a molecular weight of 503.89 g/mol. Its IUPAC name is 3-O-[4-(4-chlorophenyl)-3-fluorophenyl] 1-O-[4-(4-cyanophenyl)-3-fluorophenyl] propanedioate.

Molecular Properties

Compound Name3-O-[4-(4-chlorophenyl)-3-fluorophenyl] 1-O-[4-(4-cyanophenyl)-3-fluorophenyl] propanedioate
PubChem CID123362678
Molecular FormulaC28H16ClF2NO4
Molecular Weight503.89 g/mol
Exact Mass503.07
IUPAC Name3-O-[4-(4-chlorophenyl)-3-fluorophenyl] 1-O-[4-(4-cyanophenyl)-3-fluorophenyl] propanedioate
SMILESN#Cc1ccc(-c2ccc(OC(=O)CC(=O)Oc3ccc(-c4ccc(Cl)cc4)c(F)c3)cc2F)cc1
InChIInChI=1S/C28H16ClF2NO4/c29-20-7-5-19(6-8-20)24-12-10-22(14-26(24)31)36-28(34)15-27(33)35-21-9-11-23(25(30)13-21)18-3-1-17(16-32)2-4-18/h1-14H,15H2
InChIKeyMOACCKCRJRYGRR-UHFFFAOYSA-N
XLogP6.72
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.89
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-O-[4-(4-cyanophenyl)-3-fluorophenyl] 3-O-[3-fluoro-4-(4-isocyanophenyl)phenyl] propanedioate
CID 149172921
[4-(4-cyanophenyl)-3-fluorophenyl] acetate
CID 90070357
[3-fluoro-4-(4-methylphenyl)phenyl] 2-[4-(4-cyanophenyl)phenoxy]acetate
CID 144581637
3-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]-3-fluorophenyl] 1-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate
CID 118185236
1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 3-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate
CID 118101625
bis[4-(4-cyano-3-fluorophenyl)-3-fluorophenyl] heptanedioate;bis[4-(4-cyano-3-fluorophenyl)-3-fluorophenyl] nonanedioate;bis[4-(4-cyano-3-fluorophenyl)phenyl] heptanedioate;bis[4-(4-cyano-3-fluorophenyl)phenyl] nonanedioate;bis[4-(4-cyano-3-fluorophenyl)phenyl] undecanedioate;bis[4-(4-cyanophenyl)-3-fluorophenyl] heptanedioate;bis[4-(4-cyanophenyl)-3-fluorophenyl] nonanedioate;bis[4-(4-cyanophenyl)-3-fluorophenyl] undecanedioate;bis[4-(4-cyanophenyl)phenyl] heptanedioate;bis[4-(4-cyanophenyl)phenyl] nonanedioate;bis[4-(4-cyanophenyl)phenyl] undecanedioate
CID 159250381
1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 11-O-[4-(4-cyanophenyl)-3-fluorophenyl] undecanedioate
CID 122593423
1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 3-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate;3-O-[4-(3,4-difluorophenyl)-3-fluorophenyl] 1-O-[4-[4-(3,4-difluorophenyl)phenyl]-3-fluorophenyl] propanedioate
CID 158591020
bis(3,4-difluorophenyl) propanedioate
CID 90195185
(4-cyanophenyl) 2-(4-chlorophenoxy)acetate
CID 4810628
1-O-[4-(4-cyanophenyl)phenyl] 3-O-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl] 2-iodopropanedioate
CID 145100592
4-(2-fluoro-4-methylphenyl)benzonitrile
CID 18724351

Frequently Asked Questions

What is the IUPAC name of 3-O-[4-(4-chlorophenyl)-3-fluorophenyl] 1-O-[4-(4-cyanophenyl)-3-fluorophenyl] propanedioate?
The IUPAC name of 3-O-[4-(4-chlorophenyl)-3-fluorophenyl] 1-O-[4-(4-cyanophenyl)-3-fluorophenyl] propanedioate (CID 123362678) is 3-O-[4-(4-chlorophenyl)-3-fluorophenyl] 1-O-[4-(4-cyanophenyl)-3-fluorophenyl] propanedioate.
What is the SMILES notation for 3-O-[4-(4-chlorophenyl)-3-fluorophenyl] 1-O-[4-(4-cyanophenyl)-3-fluorophenyl] propanedioate?
The canonical SMILES for 3-O-[4-(4-chlorophenyl)-3-fluorophenyl] 1-O-[4-(4-cyanophenyl)-3-fluorophenyl] propanedioate is N#Cc1ccc(-c2ccc(OC(=O)CC(=O)Oc3ccc(-c4ccc(Cl)cc4)c(F)c3)cc2F)cc1.
What is the InChIKey of 3-O-[4-(4-chlorophenyl)-3-fluorophenyl] 1-O-[4-(4-cyanophenyl)-3-fluorophenyl] propanedioate?
The InChIKey is MOACCKCRJRYGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16ClF2NO4/c29-20-7-5-19(6-8-20)24-12-10-22(14-26(24)31)36-28(34)15-27(33)35-21-9-11-23(25(30)13-21)18-3-1-17(16-32)2-4-18/h1-14H,15H2.
What are the key properties of 3-O-[4-(4-chlorophenyl)-3-fluorophenyl] 1-O-[4-(4-cyanophenyl)-3-fluorophenyl] propanedioate?
3-O-[4-(4-chlorophenyl)-3-fluorophenyl] 1-O-[4-(4-cyanophenyl)-3-fluorophenyl] propanedioate has a molecular weight of 503.89 g/mol, XLogP of 6.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[4-(4-chlorophenyl)-3-fluorophenyl] 1-O-[4-(4-cyanophenyl)-3-fluorophenyl] propanedioate is sourced from PubChem (CID 123362678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).