ethyl (E)-3-[2-chloro-4-fluoro-5-[4-(3-fluoropropyl)-5-oxotetrazol-1-yl]phenyl]prop-2-enoate

C15H15ClF2N4O3 — CID 14720525

IUPACethyl (E)-3-[2-chloro-4-fluoro-5-[4-(3-fluoropropyl)-5-oxotetrazol-1-yl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(-n2nnn(CCCF)c2=O)c(F)cc1Cl
InChIInChI=1S/C15H15ClF2N4O3/c1-2-25-14(23)5-4-10-8-13(12(18)9-11(10)16)22-15(24)21(19-20-22)7-3-6-17/h4-5,8-9H,2-3,6-7H2,1H3/b5-4+
InChIKeyDYEQXSVRPIQRNE-SNAWJCMRSA-N
MW372.76 g/mol
LogP2.16
Rot. Bonds7

About ethyl (E)-3-[2-chloro-4-fluoro-5-[4-(3-fluoropropyl)-5-oxotetrazol-1-yl]phenyl]prop-2-enoate

ethyl (E)-3-[2-chloro-4-fluoro-5-[4-(3-fluoropropyl)-5-oxotetrazol-1-yl]phenyl]prop-2-enoate (PubChem CID 14720525) has the molecular formula C15H15ClF2N4O3 and a molecular weight of 372.76 g/mol. Its IUPAC name is ethyl (E)-3-[2-chloro-4-fluoro-5-[4-(3-fluoropropyl)-5-oxotetrazol-1-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-chloro-4-fluoro-5-[4-(3-fluoropropyl)-5-oxotetrazol-1-yl]phenyl]prop-2-enoate
PubChem CID14720525
Molecular FormulaC15H15ClF2N4O3
Molecular Weight372.76 g/mol
Exact Mass372.08
IUPAC Nameethyl (E)-3-[2-chloro-4-fluoro-5-[4-(3-fluoropropyl)-5-oxotetrazol-1-yl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(-n2nnn(CCCF)c2=O)c(F)cc1Cl
InChIInChI=1S/C15H15ClF2N4O3/c1-2-25-14(23)5-4-10-8-13(12(18)9-11(10)16)22-15(24)21(19-20-22)7-3-6-17/h4-5,8-9H,2-3,6-7H2,1H3/b5-4+
InChIKeyDYEQXSVRPIQRNE-SNAWJCMRSA-N
XLogP2.16
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.76
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[2-chloro-4-fluoro-5-[4-(3-fluoropropyl)-5-oxotetrazol-1-yl]phenyl]prop-2-enoate 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 ethyl (E)-3-[2-chloro-4-fluoro-5-[4-(3-fluoropropyl)-5-oxotetrazol-1-yl]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-chloro-4-fluoro-5-[4-(3-fluoropropyl)-5-oxotetrazol-1-yl]phenyl]prop-2-enoate (CID 14720525) is ethyl (E)-3-[2-chloro-4-fluoro-5-[4-(3-fluoropropyl)-5-oxotetrazol-1-yl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-chloro-4-fluoro-5-[4-(3-fluoropropyl)-5-oxotetrazol-1-yl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-chloro-4-fluoro-5-[4-(3-fluoropropyl)-5-oxotetrazol-1-yl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1cc(-n2nnn(CCCF)c2=O)c(F)cc1Cl.
What is the InChIKey of ethyl (E)-3-[2-chloro-4-fluoro-5-[4-(3-fluoropropyl)-5-oxotetrazol-1-yl]phenyl]prop-2-enoate?
The InChIKey is DYEQXSVRPIQRNE-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H15ClF2N4O3/c1-2-25-14(23)5-4-10-8-13(12(18)9-11(10)16)22-15(24)21(19-20-22)7-3-6-17/h4-5,8-9H,2-3,6-7H2,1H3/b5-4+.
What are the key properties of ethyl (E)-3-[2-chloro-4-fluoro-5-[4-(3-fluoropropyl)-5-oxotetrazol-1-yl]phenyl]prop-2-enoate?
ethyl (E)-3-[2-chloro-4-fluoro-5-[4-(3-fluoropropyl)-5-oxotetrazol-1-yl]phenyl]prop-2-enoate has a molecular weight of 372.76 g/mol, XLogP of 2.16, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-chloro-4-fluoro-5-[4-(3-fluoropropyl)-5-oxotetrazol-1-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 14720525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).