ethyl 3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enoate

C19H16F2N4O2 — CID 14539522

IUPACethyl 3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enoate
SMILESCCOC(=O)C(=C(c1ccc(F)cc1)c1ccc(F)cc1)c1nnnn1C
InChIInChI=1S/C19H16F2N4O2/c1-3-27-19(26)17(18-22-23-24-25(18)2)16(12-4-8-14(20)9-5-12)13-6-10-15(21)11-7-13/h4-11H,3H2,1-2H3
InChIKeyNKSZZFWSGZJPEX-UHFFFAOYSA-N
MW370.36 g/mol
LogP3.01
Rot. Bonds5

About ethyl 3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enoate

ethyl 3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enoate (PubChem CID 14539522) has the molecular formula C19H16F2N4O2 and a molecular weight of 370.36 g/mol. Its IUPAC name is ethyl 3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enoate
PubChem CID14539522
Molecular FormulaC19H16F2N4O2
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC Nameethyl 3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enoate
SMILESCCOC(=O)C(=C(c1ccc(F)cc1)c1ccc(F)cc1)c1nnnn1C
InChIInChI=1S/C19H16F2N4O2/c1-3-27-19(26)17(18-22-23-24-25(18)2)16(12-4-8-14(20)9-5-12)13-6-10-15(21)11-7-13/h4-11H,3H2,1-2H3
InChIKeyNKSZZFWSGZJPEX-UHFFFAOYSA-N
XLogP3.01
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 ethyl 3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enoate?
The IUPAC name of ethyl 3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enoate (CID 14539522) is ethyl 3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enoate.
What is the SMILES notation for ethyl 3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enoate?
The canonical SMILES for ethyl 3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enoate is CCOC(=O)C(=C(c1ccc(F)cc1)c1ccc(F)cc1)c1nnnn1C.
What is the InChIKey of ethyl 3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enoate?
The InChIKey is NKSZZFWSGZJPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N4O2/c1-3-27-19(26)17(18-22-23-24-25(18)2)16(12-4-8-14(20)9-5-12)13-6-10-15(21)11-7-13/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enoate?
ethyl 3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enoate has a molecular weight of 370.36 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-bis(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)prop-2-enoate is sourced from PubChem (CID 14539522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).