2,6-difluoro-4-[1-hexyl-5-[2-[4-(4-propan-2-yloxy-N-(4-propan-2-yloxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]benzoic acid

C43H46F2N2O4 — CID 123814047

IUPAC2,6-difluoro-4-[1-hexyl-5-[2-[4-(4-propan-2-yloxy-N-(4-propan-2-yloxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]benzoic acid
SMILESCCCCCCn1c(C=Cc2ccc(N(c3ccc(OC(C)C)cc3)c3ccc(OC(C)C)cc3)cc2)ccc1-c1cc(F)c(C(=O)O)c(F)c1
InChIInChI=1S/C43H46F2N2O4/c1-6-7-8-9-26-46-33(20-25-41(46)32-27-39(44)42(43(48)49)40(45)28-32)13-10-31-11-14-34(15-12-31)47(35-16-21-37(22-17-35)50-29(2)3)36-18-23-38(24-19-36)51-30(4)5/h10-25,27-30H,6-9,26H2,1-5H3,(H,48,49)
InChIKeyXQBQSZJPSHNOCR-UHFFFAOYSA-N
MW692.85 g/mol
LogP11.93
Rot. Bonds16

About 2,6-difluoro-4-[1-hexyl-5-[2-[4-(4-propan-2-yloxy-N-(4-propan-2-yloxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]benzoic acid

2,6-difluoro-4-[1-hexyl-5-[2-[4-(4-propan-2-yloxy-N-(4-propan-2-yloxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]benzoic acid (PubChem CID 123814047) has the molecular formula C43H46F2N2O4 and a molecular weight of 692.85 g/mol. Its IUPAC name is 2,6-difluoro-4-[1-hexyl-5-[2-[4-(4-propan-2-yloxy-N-(4-propan-2-yloxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]benzoic acid.

Molecular Properties

Compound Name2,6-difluoro-4-[1-hexyl-5-[2-[4-(4-propan-2-yloxy-N-(4-propan-2-yloxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]benzoic acid
PubChem CID123814047
Molecular FormulaC43H46F2N2O4
Molecular Weight692.85 g/mol
Exact Mass692.34
IUPAC Name2,6-difluoro-4-[1-hexyl-5-[2-[4-(4-propan-2-yloxy-N-(4-propan-2-yloxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]benzoic acid
SMILESCCCCCCn1c(C=Cc2ccc(N(c3ccc(OC(C)C)cc3)c3ccc(OC(C)C)cc3)cc2)ccc1-c1cc(F)c(C(=O)O)c(F)c1
InChIInChI=1S/C43H46F2N2O4/c1-6-7-8-9-26-46-33(20-25-41(46)32-27-39(44)42(43(48)49)40(45)28-32)13-10-31-11-14-34(15-12-31)47(35-16-21-37(22-17-35)50-29(2)3)36-18-23-38(24-19-36)51-30(4)5/h10-25,27-30H,6-9,26H2,1-5H3,(H,48,49)
InChIKeyXQBQSZJPSHNOCR-UHFFFAOYSA-N
XLogP11.93
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.85
LogP ≤ 511.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2,6-difluoro-4-[1-hexyl-5-[2-[4-(4-propan-2-yloxy-N-(4-propan-2-yloxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[1-hexyl-5-[2-[4-(4-propan-2-yloxy-N-(4-propan-2-yloxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]benzoic acid?
The IUPAC name of 2,6-difluoro-4-[1-hexyl-5-[2-[4-(4-propan-2-yloxy-N-(4-propan-2-yloxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]benzoic acid (CID 123814047) is 2,6-difluoro-4-[1-hexyl-5-[2-[4-(4-propan-2-yloxy-N-(4-propan-2-yloxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]benzoic acid.
What is the SMILES notation for 2,6-difluoro-4-[1-hexyl-5-[2-[4-(4-propan-2-yloxy-N-(4-propan-2-yloxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]benzoic acid?
The canonical SMILES for 2,6-difluoro-4-[1-hexyl-5-[2-[4-(4-propan-2-yloxy-N-(4-propan-2-yloxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]benzoic acid is CCCCCCn1c(C=Cc2ccc(N(c3ccc(OC(C)C)cc3)c3ccc(OC(C)C)cc3)cc2)ccc1-c1cc(F)c(C(=O)O)c(F)c1.
What is the InChIKey of 2,6-difluoro-4-[1-hexyl-5-[2-[4-(4-propan-2-yloxy-N-(4-propan-2-yloxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]benzoic acid?
The InChIKey is XQBQSZJPSHNOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46F2N2O4/c1-6-7-8-9-26-46-33(20-25-41(46)32-27-39(44)42(43(48)49)40(45)28-32)13-10-31-11-14-34(15-12-31)47(35-16-21-37(22-17-35)50-29(2)3)36-18-23-38(24-19-36)51-30(4)5/h10-25,27-30H,6-9,26H2,1-5H3,(H,48,49).
What are the key properties of 2,6-difluoro-4-[1-hexyl-5-[2-[4-(4-propan-2-yloxy-N-(4-propan-2-yloxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]benzoic acid?
2,6-difluoro-4-[1-hexyl-5-[2-[4-(4-propan-2-yloxy-N-(4-propan-2-yloxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]benzoic acid has a molecular weight of 692.85 g/mol, XLogP of 11.93, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[1-hexyl-5-[2-[4-(4-propan-2-yloxy-N-(4-propan-2-yloxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]benzoic acid is sourced from PubChem (CID 123814047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).