ethyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[3-(tetrazol-1-yl)propyl]benzoate

C22H19F3N4O3 — CID 121271296

IUPACethyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[3-(tetrazol-1-yl)propyl]benzoate
SMILESCCOC(=O)c1ccc(C#Cc2ccc(O)cc2C(F)(F)F)c(CCCn2cnnn2)c1
InChIInChI=1S/C22H19F3N4O3/c1-2-32-21(31)18-8-6-15(17(12-18)4-3-11-29-14-26-27-28-29)5-7-16-9-10-19(30)13-20(16)22(23,24)25/h6,8-10,12-14,30H,2-4,11H2,1H3
InChIKeyAQNXGTFGPILRFG-UHFFFAOYSA-N
MW444.41 g/mol
LogP3.61
Rot. Bonds6

About ethyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[3-(tetrazol-1-yl)propyl]benzoate

ethyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[3-(tetrazol-1-yl)propyl]benzoate (PubChem CID 121271296) has the molecular formula C22H19F3N4O3 and a molecular weight of 444.41 g/mol. Its IUPAC name is ethyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[3-(tetrazol-1-yl)propyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[3-(tetrazol-1-yl)propyl]benzoate
PubChem CID121271296
Molecular FormulaC22H19F3N4O3
Molecular Weight444.41 g/mol
Exact Mass444.14
IUPAC Nameethyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[3-(tetrazol-1-yl)propyl]benzoate
SMILESCCOC(=O)c1ccc(C#Cc2ccc(O)cc2C(F)(F)F)c(CCCn2cnnn2)c1
InChIInChI=1S/C22H19F3N4O3/c1-2-32-21(31)18-8-6-15(17(12-18)4-3-11-29-14-26-27-28-29)5-7-16-9-10-19(30)13-20(16)22(23,24)25/h6,8-10,12-14,30H,2-4,11H2,1H3
InChIKeyAQNXGTFGPILRFG-UHFFFAOYSA-N
XLogP3.61
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(3-fluoropropyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid
CID 121271407
pentyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-methylbenzoate
CID 145059458
ethyl 3-(4-cyano-3,5-difluorophenyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoate
CID 145059321
N-[3-[5-(1,2-dihydrotriazet-4-yl)-2-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]phenyl]propyl]-2-methylpropanamide
CID 121277467
ethyl 3-fluoro-4-(trifluoromethyl)benzoate
CID 46311389
3-methylhexyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[(E)-prop-1-enyl]benzoate
CID 162575478
4-[2-(2-chloro-4-hydroxyphenyl)ethynyl]-3-[3-(1,2,4-triazol-1-yl)propyl]benzoic acid
CID 121271425
3-[3-[[(2Z)-5,6-dihydro-4H-azonin-9-yl]oxy]propyl]-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzonitrile
CID 162575467
4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-2-methylbenzoic acid
CID 145059507
4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-(4-methyl-3-oxopentyl)benzonitrile
CID 145059605
ethyl 3,4-dibutylbenzoate
CID 166060053
ethyl 4-hydroxybenzoate;bis(4-hydroxybenzoic acid)
CID 162068565

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[3-(tetrazol-1-yl)propyl]benzoate?
The IUPAC name of ethyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[3-(tetrazol-1-yl)propyl]benzoate (CID 121271296) is ethyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[3-(tetrazol-1-yl)propyl]benzoate.
What is the SMILES notation for ethyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[3-(tetrazol-1-yl)propyl]benzoate?
The canonical SMILES for ethyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[3-(tetrazol-1-yl)propyl]benzoate is CCOC(=O)c1ccc(C#Cc2ccc(O)cc2C(F)(F)F)c(CCCn2cnnn2)c1.
What is the InChIKey of ethyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[3-(tetrazol-1-yl)propyl]benzoate?
The InChIKey is AQNXGTFGPILRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O3/c1-2-32-21(31)18-8-6-15(17(12-18)4-3-11-29-14-26-27-28-29)5-7-16-9-10-19(30)13-20(16)22(23,24)25/h6,8-10,12-14,30H,2-4,11H2,1H3.
What are the key properties of ethyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[3-(tetrazol-1-yl)propyl]benzoate?
ethyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[3-(tetrazol-1-yl)propyl]benzoate has a molecular weight of 444.41 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[3-(tetrazol-1-yl)propyl]benzoate is sourced from PubChem (CID 121271296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).