(2-chloroquinolin-3-yl)methyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate

C21H15ClFN5O2 — CID 31222943

IUPAC(2-chloroquinolin-3-yl)methyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate
SMILESCc1nnnn1/C(=C\c1cccc(F)c1)C(=O)OCc1cc2ccccc2nc1Cl
InChIInChI=1S/C21H15ClFN5O2/c1-13-25-26-27-28(13)19(10-14-5-4-7-17(23)9-14)21(29)30-12-16-11-15-6-2-3-8-18(15)24-20(16)22/h2-11H,12H2,1H3/b19-10-
InChIKeyHACYZPXGWCMKKZ-GRSHGNNSSA-N
MW423.84 g/mol
LogP4.06
Rot. Bonds5

About (2-chloroquinolin-3-yl)methyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate

(2-chloroquinolin-3-yl)methyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate (PubChem CID 31222943) has the molecular formula C21H15ClFN5O2 and a molecular weight of 423.84 g/mol. Its IUPAC name is (2-chloroquinolin-3-yl)methyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate.

Molecular Properties

Compound Name(2-chloroquinolin-3-yl)methyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate
PubChem CID31222943
Molecular FormulaC21H15ClFN5O2
Molecular Weight423.84 g/mol
Exact Mass423.09
IUPAC Name(2-chloroquinolin-3-yl)methyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate
SMILESCc1nnnn1/C(=C\c1cccc(F)c1)C(=O)OCc1cc2ccccc2nc1Cl
InChIInChI=1S/C21H15ClFN5O2/c1-13-25-26-27-28(13)19(10-14-5-4-7-17(23)9-14)21(29)30-12-16-11-15-6-2-3-8-18(15)24-20(16)22/h2-11H,12H2,1H3/b19-10-
InChIKeyHACYZPXGWCMKKZ-GRSHGNNSSA-N
XLogP4.06
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.84
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-chloroquinolin-3-yl)methyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate?
The IUPAC name of (2-chloroquinolin-3-yl)methyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate (CID 31222943) is (2-chloroquinolin-3-yl)methyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate.
What is the SMILES notation for (2-chloroquinolin-3-yl)methyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate?
The canonical SMILES for (2-chloroquinolin-3-yl)methyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate is Cc1nnnn1/C(=C\c1cccc(F)c1)C(=O)OCc1cc2ccccc2nc1Cl.
What is the InChIKey of (2-chloroquinolin-3-yl)methyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate?
The InChIKey is HACYZPXGWCMKKZ-GRSHGNNSSA-N. The full InChI is InChI=1S/C21H15ClFN5O2/c1-13-25-26-27-28(13)19(10-14-5-4-7-17(23)9-14)21(29)30-12-16-11-15-6-2-3-8-18(15)24-20(16)22/h2-11H,12H2,1H3/b19-10-.
What are the key properties of (2-chloroquinolin-3-yl)methyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate?
(2-chloroquinolin-3-yl)methyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate has a molecular weight of 423.84 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloroquinolin-3-yl)methyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate is sourced from PubChem (CID 31222943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).