(1-propyltetrazol-5-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]-2-phenylprop-2-enoate

C21H20F2N4O3 — CID 18149849

IUPAC(1-propyltetrazol-5-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]-2-phenylprop-2-enoate
SMILESCCCn1nnnc1COC(=O)/C(=C/c1ccc(OC(F)F)cc1)c1ccccc1
InChIInChI=1S/C21H20F2N4O3/c1-2-12-27-19(24-25-26-27)14-29-20(28)18(16-6-4-3-5-7-16)13-15-8-10-17(11-9-15)30-21(22)23/h3-11,13,21H,2,12,14H2,1H3/b18-13+
InChIKeyAVHYKHNJVHZIOZ-QGOAFFKASA-N
MW414.41 g/mol
LogP3.97
Rot. Bonds9

About (1-propyltetrazol-5-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]-2-phenylprop-2-enoate

(1-propyltetrazol-5-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]-2-phenylprop-2-enoate (PubChem CID 18149849) has the molecular formula C21H20F2N4O3 and a molecular weight of 414.41 g/mol. Its IUPAC name is (1-propyltetrazol-5-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]-2-phenylprop-2-enoate.

Molecular Properties

Compound Name(1-propyltetrazol-5-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]-2-phenylprop-2-enoate
PubChem CID18149849
Molecular FormulaC21H20F2N4O3
Molecular Weight414.41 g/mol
Exact Mass414.15
IUPAC Name(1-propyltetrazol-5-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]-2-phenylprop-2-enoate
SMILESCCCn1nnnc1COC(=O)/C(=C/c1ccc(OC(F)F)cc1)c1ccccc1
InChIInChI=1S/C21H20F2N4O3/c1-2-12-27-19(24-25-26-27)14-29-20(28)18(16-6-4-3-5-7-16)13-15-8-10-17(11-9-15)30-21(22)23/h3-11,13,21H,2,12,14H2,1H3/b18-13+
InChIKeyAVHYKHNJVHZIOZ-QGOAFFKASA-N
XLogP3.97
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-propyltetrazol-5-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]-2-phenylprop-2-enoate?
The IUPAC name of (1-propyltetrazol-5-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]-2-phenylprop-2-enoate (CID 18149849) is (1-propyltetrazol-5-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]-2-phenylprop-2-enoate.
What is the SMILES notation for (1-propyltetrazol-5-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]-2-phenylprop-2-enoate?
The canonical SMILES for (1-propyltetrazol-5-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]-2-phenylprop-2-enoate is CCCn1nnnc1COC(=O)/C(=C/c1ccc(OC(F)F)cc1)c1ccccc1.
What is the InChIKey of (1-propyltetrazol-5-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]-2-phenylprop-2-enoate?
The InChIKey is AVHYKHNJVHZIOZ-QGOAFFKASA-N. The full InChI is InChI=1S/C21H20F2N4O3/c1-2-12-27-19(24-25-26-27)14-29-20(28)18(16-6-4-3-5-7-16)13-15-8-10-17(11-9-15)30-21(22)23/h3-11,13,21H,2,12,14H2,1H3/b18-13+.
What are the key properties of (1-propyltetrazol-5-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]-2-phenylprop-2-enoate?
(1-propyltetrazol-5-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]-2-phenylprop-2-enoate has a molecular weight of 414.41 g/mol, XLogP of 3.97, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propyltetrazol-5-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]-2-phenylprop-2-enoate is sourced from PubChem (CID 18149849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).