2-(2-fluorophenoxy)ethyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate

C22H17FN4O4 — CID 18271800

IUPAC2-(2-fluorophenoxy)ethyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
SMILESO=C(OCCOc1ccccc1F)/C(=C/c1ccco1)n1nnnc1-c1ccccc1
InChIInChI=1S/C22H17FN4O4/c23-18-10-4-5-11-20(18)30-13-14-31-22(28)19(15-17-9-6-12-29-17)27-21(24-25-26-27)16-7-2-1-3-8-16/h1-12,15H,13-14H2/b19-15-
InChIKeyBKIAUIJKLRUKLZ-CYVLTUHYSA-N
MW420.40 g/mol
LogP3.69
Rot. Bonds8

About 2-(2-fluorophenoxy)ethyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate

2-(2-fluorophenoxy)ethyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate (PubChem CID 18271800) has the molecular formula C22H17FN4O4 and a molecular weight of 420.40 g/mol. Its IUPAC name is 2-(2-fluorophenoxy)ethyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate.

Molecular Properties

Compound Name2-(2-fluorophenoxy)ethyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
PubChem CID18271800
Molecular FormulaC22H17FN4O4
Molecular Weight420.40 g/mol
Exact Mass420.12
IUPAC Name2-(2-fluorophenoxy)ethyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
SMILESO=C(OCCOc1ccccc1F)/C(=C/c1ccco1)n1nnnc1-c1ccccc1
InChIInChI=1S/C22H17FN4O4/c23-18-10-4-5-11-20(18)30-13-14-31-22(28)19(15-17-9-6-12-29-17)27-21(24-25-26-27)16-7-2-1-3-8-16/h1-12,15H,13-14H2/b19-15-
InChIKeyBKIAUIJKLRUKLZ-CYVLTUHYSA-N
XLogP3.69
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenoxy)ethyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate?
The IUPAC name of 2-(2-fluorophenoxy)ethyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate (CID 18271800) is 2-(2-fluorophenoxy)ethyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate.
What is the SMILES notation for 2-(2-fluorophenoxy)ethyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate?
The canonical SMILES for 2-(2-fluorophenoxy)ethyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate is O=C(OCCOc1ccccc1F)/C(=C/c1ccco1)n1nnnc1-c1ccccc1.
What is the InChIKey of 2-(2-fluorophenoxy)ethyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate?
The InChIKey is BKIAUIJKLRUKLZ-CYVLTUHYSA-N. The full InChI is InChI=1S/C22H17FN4O4/c23-18-10-4-5-11-20(18)30-13-14-31-22(28)19(15-17-9-6-12-29-17)27-21(24-25-26-27)16-7-2-1-3-8-16/h1-12,15H,13-14H2/b19-15-.
What are the key properties of 2-(2-fluorophenoxy)ethyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate?
2-(2-fluorophenoxy)ethyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate has a molecular weight of 420.40 g/mol, XLogP of 3.69, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenoxy)ethyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate is sourced from PubChem (CID 18271800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).