[(Z)-3-(4-fluorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-2-enyl] propanoate

C19H22FN3O4 — CID 70534626

IUPAC[(Z)-3-(4-fluorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-2-enyl] propanoate
SMILESCCC(=O)OC(/C(=C/c1ccc(F)cc1)n1cncn1)C1(C)COCOC1
InChIInChI=1S/C19H22FN3O4/c1-3-17(24)27-18(19(2)9-25-13-26-10-19)16(23-12-21-11-22-23)8-14-4-6-15(20)7-5-14/h4-8,11-12,18H,3,9-10,13H2,1-2H3/b16-8-
InChIKeyBQDNXJWNZRVUHJ-PXNMLYILSA-N
MW375.40 g/mol
LogP2.75
Rot. Bonds6

About [(Z)-3-(4-fluorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-2-enyl] propanoate

[(Z)-3-(4-fluorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-2-enyl] propanoate (PubChem CID 70534626) has the molecular formula C19H22FN3O4 and a molecular weight of 375.40 g/mol. Its IUPAC name is [(Z)-3-(4-fluorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-2-enyl] propanoate.

Molecular Properties

Compound Name[(Z)-3-(4-fluorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-2-enyl] propanoate
PubChem CID70534626
Molecular FormulaC19H22FN3O4
Molecular Weight375.40 g/mol
Exact Mass375.16
IUPAC Name[(Z)-3-(4-fluorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-2-enyl] propanoate
SMILESCCC(=O)OC(/C(=C/c1ccc(F)cc1)n1cncn1)C1(C)COCOC1
InChIInChI=1S/C19H22FN3O4/c1-3-17(24)27-18(19(2)9-25-13-26-10-19)16(23-12-21-11-22-23)8-14-4-6-15(20)7-5-14/h4-8,11-12,18H,3,9-10,13H2,1-2H3/b16-8-
InChIKeyBQDNXJWNZRVUHJ-PXNMLYILSA-N
XLogP2.75
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(Z)-3-(4-fluorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-2-enyl] propanoate 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 [(Z)-3-(4-fluorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-2-enyl] propanoate?
The IUPAC name of [(Z)-3-(4-fluorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-2-enyl] propanoate (CID 70534626) is [(Z)-3-(4-fluorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-2-enyl] propanoate.
What is the SMILES notation for [(Z)-3-(4-fluorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-2-enyl] propanoate?
The canonical SMILES for [(Z)-3-(4-fluorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-2-enyl] propanoate is CCC(=O)OC(/C(=C/c1ccc(F)cc1)n1cncn1)C1(C)COCOC1.
What is the InChIKey of [(Z)-3-(4-fluorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-2-enyl] propanoate?
The InChIKey is BQDNXJWNZRVUHJ-PXNMLYILSA-N. The full InChI is InChI=1S/C19H22FN3O4/c1-3-17(24)27-18(19(2)9-25-13-26-10-19)16(23-12-21-11-22-23)8-14-4-6-15(20)7-5-14/h4-8,11-12,18H,3,9-10,13H2,1-2H3/b16-8-.
What are the key properties of [(Z)-3-(4-fluorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-2-enyl] propanoate?
[(Z)-3-(4-fluorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-2-enyl] propanoate has a molecular weight of 375.40 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-(4-fluorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-2-enyl] propanoate is sourced from PubChem (CID 70534626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).