5-but-3-enyl-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]pyrimidine

C33H21F7N2O — CID 58383278

IUPAC5-but-3-enyl-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]pyrimidine
SMILESC=CCCc1cnc(-c2ccc(C(F)(F)Oc3ccc(-c4ccc(-c5ccc(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)nc1
InChIInChI=1S/C33H21F7N2O/c1-2-3-4-19-17-41-32(42-18-19)22-6-11-26(30(37)15-22)33(39,40)43-23-8-10-25(29(36)16-23)20-5-9-24(28(35)13-20)21-7-12-27(34)31(38)14-21/h2,5-18H,1,3-4H2
InChIKeyXZLMPJQIECNBKF-UHFFFAOYSA-N
MW594.53 g/mol
LogP9.42
Rot. Bonds9

About 5-but-3-enyl-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]pyrimidine

5-but-3-enyl-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]pyrimidine (PubChem CID 58383278) has the molecular formula C33H21F7N2O and a molecular weight of 594.53 g/mol. Its IUPAC name is 5-but-3-enyl-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]pyrimidine.

Molecular Properties

Compound Name5-but-3-enyl-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]pyrimidine
PubChem CID58383278
Molecular FormulaC33H21F7N2O
Molecular Weight594.53 g/mol
Exact Mass594.15
IUPAC Name5-but-3-enyl-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]pyrimidine
SMILESC=CCCc1cnc(-c2ccc(C(F)(F)Oc3ccc(-c4ccc(-c5ccc(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)nc1
InChIInChI=1S/C33H21F7N2O/c1-2-3-4-19-17-41-32(42-18-19)22-6-11-26(30(37)15-22)33(39,40)43-23-8-10-25(29(36)16-23)20-5-9-24(28(35)13-20)21-7-12-27(34)31(38)14-21/h2,5-18H,1,3-4H2
InChIKeyXZLMPJQIECNBKF-UHFFFAOYSA-N
XLogP9.42
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.53
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]pyrimidine?
The IUPAC name of 5-but-3-enyl-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]pyrimidine (CID 58383278) is 5-but-3-enyl-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]pyrimidine.
What is the SMILES notation for 5-but-3-enyl-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]pyrimidine?
The canonical SMILES for 5-but-3-enyl-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]pyrimidine is C=CCCc1cnc(-c2ccc(C(F)(F)Oc3ccc(-c4ccc(-c5ccc(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)nc1.
What is the InChIKey of 5-but-3-enyl-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]pyrimidine?
The InChIKey is XZLMPJQIECNBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21F7N2O/c1-2-3-4-19-17-41-32(42-18-19)22-6-11-26(30(37)15-22)33(39,40)43-23-8-10-25(29(36)16-23)20-5-9-24(28(35)13-20)21-7-12-27(34)31(38)14-21/h2,5-18H,1,3-4H2.
What are the key properties of 5-but-3-enyl-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]pyrimidine?
5-but-3-enyl-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]pyrimidine has a molecular weight of 594.53 g/mol, XLogP of 9.42, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-enyl-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]pyrimidine is sourced from PubChem (CID 58383278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).