tert-butyl (E)-3-(2,3-dimethyl-4-phenylmethoxyphenyl)prop-2-enoate

C22H26O3 — CID 90417960

IUPACtert-butyl (E)-3-(2,3-dimethyl-4-phenylmethoxyphenyl)prop-2-enoate
SMILESCc1c(/C=C/C(=O)OC(C)(C)C)ccc(OCc2ccccc2)c1C
InChIInChI=1S/C22H26O3/c1-16-17(2)20(24-15-18-9-7-6-8-10-18)13-11-19(16)12-14-21(23)25-22(3,4)5/h6-14H,15H2,1-5H3/b14-12+
InChIKeyAWYTZUQPJMSRII-WYMLVPIESA-N
MW338.45 g/mol
LogP5.24
Rot. Bonds5

About tert-butyl (E)-3-(2,3-dimethyl-4-phenylmethoxyphenyl)prop-2-enoate

tert-butyl (E)-3-(2,3-dimethyl-4-phenylmethoxyphenyl)prop-2-enoate (PubChem CID 90417960) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is tert-butyl (E)-3-(2,3-dimethyl-4-phenylmethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-(2,3-dimethyl-4-phenylmethoxyphenyl)prop-2-enoate
PubChem CID90417960
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Nametert-butyl (E)-3-(2,3-dimethyl-4-phenylmethoxyphenyl)prop-2-enoate
SMILESCc1c(/C=C/C(=O)OC(C)(C)C)ccc(OCc2ccccc2)c1C
InChIInChI=1S/C22H26O3/c1-16-17(2)20(24-15-18-9-7-6-8-10-18)13-11-19(16)12-14-21(23)25-22(3,4)5/h6-14H,15H2,1-5H3/b14-12+
InChIKeyAWYTZUQPJMSRII-WYMLVPIESA-N
XLogP5.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.45
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (E)-3-(2,3-dimethyl-4-phenylmethoxyphenyl)prop-2-enoate 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

2-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]acetic acid
CID 71623527
tert-butyl 5-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane;propane
CID 145043081
tert-butyl (E)-3-(2-methylquinolin-4-yl)prop-2-enoate
CID 11086802
tert-butyl 3-[6-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
CID 167442855
tert-butyl (E)-3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
CID 130331815
tert-butyl 3-(2-methoxyphenyl)prop-2-enoate
CID 72952089
2-chloro-3-methyl-4-phenylmethoxybenzaldehyde
CID 164892231
ethyl 3-(2-phenylmethoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 90905721
ethyl (E)-3-(2-phenylmethoxy-4-propoxyphenyl)prop-2-enoate
CID 86618807
tert-butyl (Z)-3,5-diphenylpent-2-enoate
CID 118672322
benzyl 4-methyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]thiophene-2-carboxylate
CID 70869427
tert-butyl 10-phenylmethoxy-3-(7-phenylmethoxyheptyl)dec-2-enoate
CID 177188889

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-(2,3-dimethyl-4-phenylmethoxyphenyl)prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-(2,3-dimethyl-4-phenylmethoxyphenyl)prop-2-enoate (CID 90417960) is tert-butyl (E)-3-(2,3-dimethyl-4-phenylmethoxyphenyl)prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-(2,3-dimethyl-4-phenylmethoxyphenyl)prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-(2,3-dimethyl-4-phenylmethoxyphenyl)prop-2-enoate is Cc1c(/C=C/C(=O)OC(C)(C)C)ccc(OCc2ccccc2)c1C.
What is the InChIKey of tert-butyl (E)-3-(2,3-dimethyl-4-phenylmethoxyphenyl)prop-2-enoate?
The InChIKey is AWYTZUQPJMSRII-WYMLVPIESA-N. The full InChI is InChI=1S/C22H26O3/c1-16-17(2)20(24-15-18-9-7-6-8-10-18)13-11-19(16)12-14-21(23)25-22(3,4)5/h6-14H,15H2,1-5H3/b14-12+.
What are the key properties of tert-butyl (E)-3-(2,3-dimethyl-4-phenylmethoxyphenyl)prop-2-enoate?
tert-butyl (E)-3-(2,3-dimethyl-4-phenylmethoxyphenyl)prop-2-enoate has a molecular weight of 338.45 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-(2,3-dimethyl-4-phenylmethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 90417960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).