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

C37H28F2N4O2 — CID 14723819

IUPACethyl 3,3-bis(4-fluorophenyl)-2-(2-trityltetrazol-5-yl)prop-2-enoate
SMILESCCOC(=O)C(=C(c1ccc(F)cc1)c1ccc(F)cc1)c1nnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C37H28F2N4O2/c1-2-45-36(44)34(33(26-18-22-31(38)23-19-26)27-20-24-32(39)25-21-27)35-40-42-43(41-35)37(28-12-6-3-7-13-28,29-14-8-4-9-15-29)30-16-10-5-11-17-30/h3-25H,2H2,1H3
InChIKeyLBPPIOJLZGGZMX-UHFFFAOYSA-N
MW598.65 g/mol
LogP7.31
Rot. Bonds9

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

ethyl 3,3-bis(4-fluorophenyl)-2-(2-trityltetrazol-5-yl)prop-2-enoate (PubChem CID 14723819) has the molecular formula C37H28F2N4O2 and a molecular weight of 598.65 g/mol. Its IUPAC name is ethyl 3,3-bis(4-fluorophenyl)-2-(2-trityltetrazol-5-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3,3-bis(4-fluorophenyl)-2-(2-trityltetrazol-5-yl)prop-2-enoate
PubChem CID14723819
Molecular FormulaC37H28F2N4O2
Molecular Weight598.65 g/mol
Exact Mass598.22
IUPAC Nameethyl 3,3-bis(4-fluorophenyl)-2-(2-trityltetrazol-5-yl)prop-2-enoate
SMILESCCOC(=O)C(=C(c1ccc(F)cc1)c1ccc(F)cc1)c1nnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C37H28F2N4O2/c1-2-45-36(44)34(33(26-18-22-31(38)23-19-26)27-20-24-32(39)25-21-27)35-40-42-43(41-35)37(28-12-6-3-7-13-28,29-14-8-4-9-15-29)30-16-10-5-11-17-30/h3-25H,2H2,1H3
InChIKeyLBPPIOJLZGGZMX-UHFFFAOYSA-N
XLogP7.31
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.65
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3,3-bis(4-fluorophenyl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 14877939
2-(2-trityltetrazol-5-yl)acetamide
CID 131728059
ethyl (Z)-2,3-bis(4-methylphenyl)-3-phenylprop-2-enoate
CID 177397823
ethyl 5-methyl-2H-triazole-4-carboxylate;ethyl 5-methyl-2-trityltriazole-4-carboxylate
CID 160664083
ethyl 3,3-bis(4-fluorophenyl)-2-isocyanoprop-2-enoate
CID 19983608
N,N-diethyl-3-methyl-4-(2-trityltetrazol-5-yl)benzamide
CID 101169586
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
ethyl 3,3-dichloro-2-phenylprop-2-enoate
CID 121217995
2-trityltetrazol-5-amine
CID 151368620
ethyl (Z)-3-(4-fluorophenyl)-2-[hydroxy(phenyl)methyl]but-2-enoate
CID 102487735
ethyl 3-hydroxy-2-phenylbut-2-enoate
CID 138115443
ethyl 3-oxo-5-(1-trityltriazol-4-yl)pentanoate
CID 22452734

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-bis(4-fluorophenyl)-2-(2-trityltetrazol-5-yl)prop-2-enoate?
The IUPAC name of ethyl 3,3-bis(4-fluorophenyl)-2-(2-trityltetrazol-5-yl)prop-2-enoate (CID 14723819) is ethyl 3,3-bis(4-fluorophenyl)-2-(2-trityltetrazol-5-yl)prop-2-enoate.
What is the SMILES notation for ethyl 3,3-bis(4-fluorophenyl)-2-(2-trityltetrazol-5-yl)prop-2-enoate?
The canonical SMILES for ethyl 3,3-bis(4-fluorophenyl)-2-(2-trityltetrazol-5-yl)prop-2-enoate is CCOC(=O)C(=C(c1ccc(F)cc1)c1ccc(F)cc1)c1nnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of ethyl 3,3-bis(4-fluorophenyl)-2-(2-trityltetrazol-5-yl)prop-2-enoate?
The InChIKey is LBPPIOJLZGGZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28F2N4O2/c1-2-45-36(44)34(33(26-18-22-31(38)23-19-26)27-20-24-32(39)25-21-27)35-40-42-43(41-35)37(28-12-6-3-7-13-28,29-14-8-4-9-15-29)30-16-10-5-11-17-30/h3-25H,2H2,1H3.
What are the key properties of ethyl 3,3-bis(4-fluorophenyl)-2-(2-trityltetrazol-5-yl)prop-2-enoate?
ethyl 3,3-bis(4-fluorophenyl)-2-(2-trityltetrazol-5-yl)prop-2-enoate has a molecular weight of 598.65 g/mol, XLogP of 7.31, 9 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-(2-trityltetrazol-5-yl)prop-2-enoate is sourced from PubChem (CID 14723819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).