5-chloro-4-[3-[3-(2,6-dicyanocyclohexa-2,4-dien-1-ylidene)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-ylidene]cyclohexa-1,5-dien-1-yl]-2-fluorobenzoic acid

C36H20ClF4N3O4S — CID 171931008

IUPAC5-chloro-4-[3-[3-(2,6-dicyanocyclohexa-2,4-dien-1-ylidene)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-ylidene]cyclohexa-1,5-dien-1-yl]-2-fluorobenzoic acid
SMILESN#CC1=CC=CC(C#N)C1=c1c(=C2C=C(c3cc(F)c(C(=O)O)cc3Cl)C=CC2)n(S(=O)(=O)c2ccc(C(F)F)cc2)c2ccc(F)cc12
InChIInChI=1S/C36H20ClF4N3O4S/c37-29-15-27(36(45)46)30(39)16-26(29)20-3-1-4-21(13-20)34-33(32-22(17-42)5-2-6-23(32)18-43)28-14-24(38)9-12-31(28)44(34)49(47,48)25-10-7-19(8-11-25)35(40)41/h1-3,5-16,22,35H,4H2,(H,45,46)
InChIKeyYHPLXBANRSKZCX-UHFFFAOYSA-N
MW702.09 g/mol
LogP6.95
Rot. Bonds5

About 5-chloro-4-[3-[3-(2,6-dicyanocyclohexa-2,4-dien-1-ylidene)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-ylidene]cyclohexa-1,5-dien-1-yl]-2-fluorobenzoic acid

5-chloro-4-[3-[3-(2,6-dicyanocyclohexa-2,4-dien-1-ylidene)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-ylidene]cyclohexa-1,5-dien-1-yl]-2-fluorobenzoic acid (PubChem CID 171931008) has the molecular formula C36H20ClF4N3O4S and a molecular weight of 702.09 g/mol. Its IUPAC name is 5-chloro-4-[3-[3-(2,6-dicyanocyclohexa-2,4-dien-1-ylidene)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-ylidene]cyclohexa-1,5-dien-1-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-chloro-4-[3-[3-(2,6-dicyanocyclohexa-2,4-dien-1-ylidene)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-ylidene]cyclohexa-1,5-dien-1-yl]-2-fluorobenzoic acid
PubChem CID171931008
Molecular FormulaC36H20ClF4N3O4S
Molecular Weight702.09 g/mol
Exact Mass701.08
IUPAC Name5-chloro-4-[3-[3-(2,6-dicyanocyclohexa-2,4-dien-1-ylidene)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-ylidene]cyclohexa-1,5-dien-1-yl]-2-fluorobenzoic acid
SMILESN#CC1=CC=CC(C#N)C1=c1c(=C2C=C(c3cc(F)c(C(=O)O)cc3Cl)C=CC2)n(S(=O)(=O)c2ccc(C(F)F)cc2)c2ccc(F)cc12
InChIInChI=1S/C36H20ClF4N3O4S/c37-29-15-27(36(45)46)30(39)16-26(29)20-3-1-4-21(13-20)34-33(32-22(17-42)5-2-6-23(32)18-43)28-14-24(38)9-12-31(28)44(34)49(47,48)25-10-7-19(8-11-25)35(40)41/h1-3,5-16,22,35H,4H2,(H,45,46)
InChIKeyYHPLXBANRSKZCX-UHFFFAOYSA-N
XLogP6.95
TPSA123.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.09
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[3-[3-(2,6-dicyanocyclohexa-2,4-dien-1-ylidene)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-ylidene]cyclohexa-1,5-dien-1-yl]-2-fluorobenzoic acid?
The IUPAC name of 5-chloro-4-[3-[3-(2,6-dicyanocyclohexa-2,4-dien-1-ylidene)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-ylidene]cyclohexa-1,5-dien-1-yl]-2-fluorobenzoic acid (CID 171931008) is 5-chloro-4-[3-[3-(2,6-dicyanocyclohexa-2,4-dien-1-ylidene)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-ylidene]cyclohexa-1,5-dien-1-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-chloro-4-[3-[3-(2,6-dicyanocyclohexa-2,4-dien-1-ylidene)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-ylidene]cyclohexa-1,5-dien-1-yl]-2-fluorobenzoic acid?
The canonical SMILES for 5-chloro-4-[3-[3-(2,6-dicyanocyclohexa-2,4-dien-1-ylidene)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-ylidene]cyclohexa-1,5-dien-1-yl]-2-fluorobenzoic acid is N#CC1=CC=CC(C#N)C1=c1c(=C2C=C(c3cc(F)c(C(=O)O)cc3Cl)C=CC2)n(S(=O)(=O)c2ccc(C(F)F)cc2)c2ccc(F)cc12.
What is the InChIKey of 5-chloro-4-[3-[3-(2,6-dicyanocyclohexa-2,4-dien-1-ylidene)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-ylidene]cyclohexa-1,5-dien-1-yl]-2-fluorobenzoic acid?
The InChIKey is YHPLXBANRSKZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20ClF4N3O4S/c37-29-15-27(36(45)46)30(39)16-26(29)20-3-1-4-21(13-20)34-33(32-22(17-42)5-2-6-23(32)18-43)28-14-24(38)9-12-31(28)44(34)49(47,48)25-10-7-19(8-11-25)35(40)41/h1-3,5-16,22,35H,4H2,(H,45,46).
What are the key properties of 5-chloro-4-[3-[3-(2,6-dicyanocyclohexa-2,4-dien-1-ylidene)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-ylidene]cyclohexa-1,5-dien-1-yl]-2-fluorobenzoic acid?
5-chloro-4-[3-[3-(2,6-dicyanocyclohexa-2,4-dien-1-ylidene)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-ylidene]cyclohexa-1,5-dien-1-yl]-2-fluorobenzoic acid has a molecular weight of 702.09 g/mol, XLogP of 6.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[3-[3-(2,6-dicyanocyclohexa-2,4-dien-1-ylidene)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-ylidene]cyclohexa-1,5-dien-1-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 171931008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).