tert-butyl 4-(3-ethoxy-2-ethynylphenyl)benzoate

C21H22O3 — CID 178183501

IUPACtert-butyl 4-(3-ethoxy-2-ethynylphenyl)benzoate
SMILESC#Cc1c(OCC)cccc1-c1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H22O3/c1-6-17-18(9-8-10-19(17)23-7-2)15-11-13-16(14-12-15)20(22)24-21(3,4)5/h1,8-14H,7H2,2-5H3
InChIKeySAYIDPCTMPHRPW-UHFFFAOYSA-N
MW322.40 g/mol
LogP4.69
Rot. Bonds4

About tert-butyl 4-(3-ethoxy-2-ethynylphenyl)benzoate

tert-butyl 4-(3-ethoxy-2-ethynylphenyl)benzoate (PubChem CID 178183501) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is tert-butyl 4-(3-ethoxy-2-ethynylphenyl)benzoate.

Molecular Properties

Compound Nametert-butyl 4-(3-ethoxy-2-ethynylphenyl)benzoate
PubChem CID178183501
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Nametert-butyl 4-(3-ethoxy-2-ethynylphenyl)benzoate
SMILESC#Cc1c(OCC)cccc1-c1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H22O3/c1-6-17-18(9-8-10-19(17)23-7-2)15-11-13-16(14-12-15)20(22)24-21(3,4)5/h1,8-14H,7H2,2-5H3
InChIKeySAYIDPCTMPHRPW-UHFFFAOYSA-N
XLogP4.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(3-ethoxy-2-ethynylphenyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]benzoate
CID 173271816
tert-butyl 4-[2-(hydroxymethyl)-3-methoxyphenyl]benzoate
CID 178183491
tert-butyl 4-(2-methoxyphenyl)benzoate
CID 134941633
tert-butyl 4-(2-formyl-3-phenylmethoxyphenyl)benzoate
CID 178183494
tert-butyl 3-bromo-5-(2-ethoxyphenyl)benzoate
CID 170794832
tert-butyl 4-(2-methylphenyl)benzoate
CID 139686014
tert-butyl 4-(2-ethynyl-4-fluorophenyl)benzoate
CID 178183469
tert-butyl 2-ethoxy-6-hydroxybenzoate
CID 155056489
6-ethoxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-3-carboxylic acid
CID 66835543
tert-butyl 4-bromo-3-ethoxybenzoate
CID 146034938
tert-butyl 4-(2-ethenyl-3-fluorophenyl)benzoate
CID 178183488
tert-butyl 4-(hydroxymethyl)benzoate
CID 14760326

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-ethoxy-2-ethynylphenyl)benzoate?
The IUPAC name of tert-butyl 4-(3-ethoxy-2-ethynylphenyl)benzoate (CID 178183501) is tert-butyl 4-(3-ethoxy-2-ethynylphenyl)benzoate.
What is the SMILES notation for tert-butyl 4-(3-ethoxy-2-ethynylphenyl)benzoate?
The canonical SMILES for tert-butyl 4-(3-ethoxy-2-ethynylphenyl)benzoate is C#Cc1c(OCC)cccc1-c1ccc(C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-(3-ethoxy-2-ethynylphenyl)benzoate?
The InChIKey is SAYIDPCTMPHRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O3/c1-6-17-18(9-8-10-19(17)23-7-2)15-11-13-16(14-12-15)20(22)24-21(3,4)5/h1,8-14H,7H2,2-5H3.
What are the key properties of tert-butyl 4-(3-ethoxy-2-ethynylphenyl)benzoate?
tert-butyl 4-(3-ethoxy-2-ethynylphenyl)benzoate has a molecular weight of 322.40 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-ethoxy-2-ethynylphenyl)benzoate is sourced from PubChem (CID 178183501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).