1-O-[4-(4-cyanophenyl)-3-fluorophenyl] 3-O-[3-fluoro-4-(4-isocyanophenyl)phenyl] propanedioate

C29H16F2N2O4 — CID 149172921

IUPAC1-O-[4-(4-cyanophenyl)-3-fluorophenyl] 3-O-[3-fluoro-4-(4-isocyanophenyl)phenyl] propanedioate
SMILES[C-]#[N+]c1ccc(-c2ccc(OC(=O)CC(=O)Oc3ccc(-c4ccc(C#N)cc4)c(F)c3)cc2F)cc1
InChIInChI=1S/C29H16F2N2O4/c1-33-21-8-6-20(7-9-21)25-13-11-23(15-27(25)31)37-29(35)16-28(34)36-22-10-12-24(26(30)14-22)19-4-2-18(17-32)3-5-19/h2-15H,16H2
InChIKeyWZKLFDKOHXDTPT-UHFFFAOYSA-N
MW494.45 g/mol
LogP6.62
Rot. Bonds6

About 1-O-[4-(4-cyanophenyl)-3-fluorophenyl] 3-O-[3-fluoro-4-(4-isocyanophenyl)phenyl] propanedioate

1-O-[4-(4-cyanophenyl)-3-fluorophenyl] 3-O-[3-fluoro-4-(4-isocyanophenyl)phenyl] propanedioate (PubChem CID 149172921) has the molecular formula C29H16F2N2O4 and a molecular weight of 494.45 g/mol. Its IUPAC name is 1-O-[4-(4-cyanophenyl)-3-fluorophenyl] 3-O-[3-fluoro-4-(4-isocyanophenyl)phenyl] propanedioate.

Molecular Properties

Compound Name1-O-[4-(4-cyanophenyl)-3-fluorophenyl] 3-O-[3-fluoro-4-(4-isocyanophenyl)phenyl] propanedioate
PubChem CID149172921
Molecular FormulaC29H16F2N2O4
Molecular Weight494.45 g/mol
Exact Mass494.11
IUPAC Name1-O-[4-(4-cyanophenyl)-3-fluorophenyl] 3-O-[3-fluoro-4-(4-isocyanophenyl)phenyl] propanedioate
SMILES[C-]#[N+]c1ccc(-c2ccc(OC(=O)CC(=O)Oc3ccc(-c4ccc(C#N)cc4)c(F)c3)cc2F)cc1
InChIInChI=1S/C29H16F2N2O4/c1-33-21-8-6-20(7-9-21)25-13-11-23(15-27(25)31)37-29(35)16-28(34)36-22-10-12-24(26(30)14-22)19-4-2-18(17-32)3-5-19/h2-15H,16H2
InChIKeyWZKLFDKOHXDTPT-UHFFFAOYSA-N
XLogP6.62
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.45
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-O-[4-(4-chlorophenyl)-3-fluorophenyl] 1-O-[4-(4-cyanophenyl)-3-fluorophenyl] propanedioate
CID 123362678
[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
4-(2-fluoro-4-methylphenyl)benzonitrile
CID 18724351
1-O-[4-(4-cyanophenyl)phenyl] 3-O-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl] 2-iodopropanedioate
CID 145100592
4-(4-isocyanophenyl)benzonitrile
CID 22899905
bis(3,4-difluorophenyl) propanedioate
CID 90195185

Frequently Asked Questions

What is the IUPAC name of 1-O-[4-(4-cyanophenyl)-3-fluorophenyl] 3-O-[3-fluoro-4-(4-isocyanophenyl)phenyl] propanedioate?
The IUPAC name of 1-O-[4-(4-cyanophenyl)-3-fluorophenyl] 3-O-[3-fluoro-4-(4-isocyanophenyl)phenyl] propanedioate (CID 149172921) is 1-O-[4-(4-cyanophenyl)-3-fluorophenyl] 3-O-[3-fluoro-4-(4-isocyanophenyl)phenyl] propanedioate.
What is the SMILES notation for 1-O-[4-(4-cyanophenyl)-3-fluorophenyl] 3-O-[3-fluoro-4-(4-isocyanophenyl)phenyl] propanedioate?
The canonical SMILES for 1-O-[4-(4-cyanophenyl)-3-fluorophenyl] 3-O-[3-fluoro-4-(4-isocyanophenyl)phenyl] propanedioate is [C-]#[N+]c1ccc(-c2ccc(OC(=O)CC(=O)Oc3ccc(-c4ccc(C#N)cc4)c(F)c3)cc2F)cc1.
What is the InChIKey of 1-O-[4-(4-cyanophenyl)-3-fluorophenyl] 3-O-[3-fluoro-4-(4-isocyanophenyl)phenyl] propanedioate?
The InChIKey is WZKLFDKOHXDTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16F2N2O4/c1-33-21-8-6-20(7-9-21)25-13-11-23(15-27(25)31)37-29(35)16-28(34)36-22-10-12-24(26(30)14-22)19-4-2-18(17-32)3-5-19/h2-15H,16H2.
What are the key properties of 1-O-[4-(4-cyanophenyl)-3-fluorophenyl] 3-O-[3-fluoro-4-(4-isocyanophenyl)phenyl] propanedioate?
1-O-[4-(4-cyanophenyl)-3-fluorophenyl] 3-O-[3-fluoro-4-(4-isocyanophenyl)phenyl] propanedioate has a molecular weight of 494.45 g/mol, XLogP of 6.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[4-(4-cyanophenyl)-3-fluorophenyl] 3-O-[3-fluoro-4-(4-isocyanophenyl)phenyl] propanedioate is sourced from PubChem (CID 149172921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).