(Z)-3-[5-[4-[2,2-bis(4-fluorophenyl)ethenyl]phenyl]-3-hexyl-1-methylpyrrol-2-yl]-2-cyanoprop-2-enoic acid

C35H32F2N2O2 — CID 143793409

IUPAC(Z)-3-[5-[4-[2,2-bis(4-fluorophenyl)ethenyl]phenyl]-3-hexyl-1-methylpyrrol-2-yl]-2-cyanoprop-2-enoic acid
SMILESCCCCCCc1cc(-c2ccc(C=C(c3ccc(F)cc3)c3ccc(F)cc3)cc2)n(C)c1/C=C(/C#N)C(=O)O
InChIInChI=1S/C35H32F2N2O2/c1-3-4-5-6-7-28-21-33(39(2)34(28)22-29(23-38)35(40)41)27-10-8-24(9-11-27)20-32(25-12-16-30(36)17-13-25)26-14-18-31(37)19-15-26/h8-22H,3-7H2,1-2H3,(H,40,41)/b29-22-
InChIKeyRUYOJTHOEHBNRD-IADYIPOJSA-N
MW550.65 g/mol
LogP8.67
Rot. Bonds11

About (Z)-3-[5-[4-[2,2-bis(4-fluorophenyl)ethenyl]phenyl]-3-hexyl-1-methylpyrrol-2-yl]-2-cyanoprop-2-enoic acid

(Z)-3-[5-[4-[2,2-bis(4-fluorophenyl)ethenyl]phenyl]-3-hexyl-1-methylpyrrol-2-yl]-2-cyanoprop-2-enoic acid (PubChem CID 143793409) has the molecular formula C35H32F2N2O2 and a molecular weight of 550.65 g/mol. Its IUPAC name is (Z)-3-[5-[4-[2,2-bis(4-fluorophenyl)ethenyl]phenyl]-3-hexyl-1-methylpyrrol-2-yl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[5-[4-[2,2-bis(4-fluorophenyl)ethenyl]phenyl]-3-hexyl-1-methylpyrrol-2-yl]-2-cyanoprop-2-enoic acid
PubChem CID143793409
Molecular FormulaC35H32F2N2O2
Molecular Weight550.65 g/mol
Exact Mass550.24
IUPAC Name(Z)-3-[5-[4-[2,2-bis(4-fluorophenyl)ethenyl]phenyl]-3-hexyl-1-methylpyrrol-2-yl]-2-cyanoprop-2-enoic acid
SMILESCCCCCCc1cc(-c2ccc(C=C(c3ccc(F)cc3)c3ccc(F)cc3)cc2)n(C)c1/C=C(/C#N)C(=O)O
InChIInChI=1S/C35H32F2N2O2/c1-3-4-5-6-7-28-21-33(39(2)34(28)22-29(23-38)35(40)41)27-10-8-24(9-11-27)20-32(25-12-16-30(36)17-13-25)26-14-18-31(37)19-15-26/h8-22H,3-7H2,1-2H3,(H,40,41)/b29-22-
InChIKeyRUYOJTHOEHBNRD-IADYIPOJSA-N
XLogP8.67
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.65
LogP ≤ 58.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-[4-[2,2-bis(4-fluorophenyl)ethenyl]phenyl]-3-hexyl-1-methylpyrrol-2-yl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (Z)-3-[5-[4-[2,2-bis(4-fluorophenyl)ethenyl]phenyl]-3-hexyl-1-methylpyrrol-2-yl]-2-cyanoprop-2-enoic acid (CID 143793409) is (Z)-3-[5-[4-[2,2-bis(4-fluorophenyl)ethenyl]phenyl]-3-hexyl-1-methylpyrrol-2-yl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[5-[4-[2,2-bis(4-fluorophenyl)ethenyl]phenyl]-3-hexyl-1-methylpyrrol-2-yl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (Z)-3-[5-[4-[2,2-bis(4-fluorophenyl)ethenyl]phenyl]-3-hexyl-1-methylpyrrol-2-yl]-2-cyanoprop-2-enoic acid is CCCCCCc1cc(-c2ccc(C=C(c3ccc(F)cc3)c3ccc(F)cc3)cc2)n(C)c1/C=C(/C#N)C(=O)O.
What is the InChIKey of (Z)-3-[5-[4-[2,2-bis(4-fluorophenyl)ethenyl]phenyl]-3-hexyl-1-methylpyrrol-2-yl]-2-cyanoprop-2-enoic acid?
The InChIKey is RUYOJTHOEHBNRD-IADYIPOJSA-N. The full InChI is InChI=1S/C35H32F2N2O2/c1-3-4-5-6-7-28-21-33(39(2)34(28)22-29(23-38)35(40)41)27-10-8-24(9-11-27)20-32(25-12-16-30(36)17-13-25)26-14-18-31(37)19-15-26/h8-22H,3-7H2,1-2H3,(H,40,41)/b29-22-.
What are the key properties of (Z)-3-[5-[4-[2,2-bis(4-fluorophenyl)ethenyl]phenyl]-3-hexyl-1-methylpyrrol-2-yl]-2-cyanoprop-2-enoic acid?
(Z)-3-[5-[4-[2,2-bis(4-fluorophenyl)ethenyl]phenyl]-3-hexyl-1-methylpyrrol-2-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 550.65 g/mol, XLogP of 8.67, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-[4-[2,2-bis(4-fluorophenyl)ethenyl]phenyl]-3-hexyl-1-methylpyrrol-2-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 143793409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).