(2-chloro-6-fluorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate

C21H14ClFN4O3 — CID 18276507

IUPAC(2-chloro-6-fluorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
SMILESO=C(OCc1c(F)cccc1Cl)/C(=C/c1ccco1)n1nnnc1-c1ccccc1
InChIInChI=1S/C21H14ClFN4O3/c22-17-9-4-10-18(23)16(17)13-30-21(28)19(12-15-8-5-11-29-15)27-20(24-25-26-27)14-6-2-1-3-7-14/h1-12H,13H2/b19-12-
InChIKeySVVKSJZPYFYMLW-UNOMPAQXSA-N
MW424.82 g/mol
LogP4.47
Rot. Bonds6

About (2-chloro-6-fluorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate

(2-chloro-6-fluorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate (PubChem CID 18276507) has the molecular formula C21H14ClFN4O3 and a molecular weight of 424.82 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
PubChem CID18276507
Molecular FormulaC21H14ClFN4O3
Molecular Weight424.82 g/mol
Exact Mass424.07
IUPAC Name(2-chloro-6-fluorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
SMILESO=C(OCc1c(F)cccc1Cl)/C(=C/c1ccco1)n1nnnc1-c1ccccc1
InChIInChI=1S/C21H14ClFN4O3/c22-17-9-4-10-18(23)16(17)13-30-21(28)19(12-15-8-5-11-29-15)27-20(24-25-26-27)14-6-2-1-3-7-14/h1-12H,13H2/b19-12-
InChIKeySVVKSJZPYFYMLW-UNOMPAQXSA-N
XLogP4.47
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.82
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate (CID 18276507) is (2-chloro-6-fluorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate is O=C(OCc1c(F)cccc1Cl)/C(=C/c1ccco1)n1nnnc1-c1ccccc1.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate?
The InChIKey is SVVKSJZPYFYMLW-UNOMPAQXSA-N. The full InChI is InChI=1S/C21H14ClFN4O3/c22-17-9-4-10-18(23)16(17)13-30-21(28)19(12-15-8-5-11-29-15)27-20(24-25-26-27)14-6-2-1-3-7-14/h1-12H,13H2/b19-12-.
What are the key properties of (2-chloro-6-fluorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate?
(2-chloro-6-fluorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate has a molecular weight of 424.82 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate is sourced from PubChem (CID 18276507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).