tert-butyl 2-(4-chloro-2-formylphenyl)prop-2-enoate

C14H15ClO3 — CID 164510941

IUPACtert-butyl 2-(4-chloro-2-formylphenyl)prop-2-enoate
SMILESC=C(C(=O)OC(C)(C)C)c1ccc(Cl)cc1C=O
InChIInChI=1S/C14H15ClO3/c1-9(13(17)18-14(2,3)4)12-6-5-11(15)7-10(12)8-16/h5-8H,1H2,2-4H3
InChIKeyAMEWOWPOLKOVPC-UHFFFAOYSA-N
MW266.72 g/mol
LogP3.51
Rot. Bonds3

About tert-butyl 2-(4-chloro-2-formylphenyl)prop-2-enoate

tert-butyl 2-(4-chloro-2-formylphenyl)prop-2-enoate (PubChem CID 164510941) has the molecular formula C14H15ClO3 and a molecular weight of 266.72 g/mol. Its IUPAC name is tert-butyl 2-(4-chloro-2-formylphenyl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-(4-chloro-2-formylphenyl)prop-2-enoate
PubChem CID164510941
Molecular FormulaC14H15ClO3
Molecular Weight266.72 g/mol
Exact Mass266.07
IUPAC Nametert-butyl 2-(4-chloro-2-formylphenyl)prop-2-enoate
SMILESC=C(C(=O)OC(C)(C)C)c1ccc(Cl)cc1C=O
InChIInChI=1S/C14H15ClO3/c1-9(13(17)18-14(2,3)4)12-6-5-11(15)7-10(12)8-16/h5-8H,1H2,2-4H3
InChIKeyAMEWOWPOLKOVPC-UHFFFAOYSA-N
XLogP3.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.72
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 2-(4-chloro-2-formylphenyl)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

tert-butyl 2-(4-chloro-2-formylphenoxy)acetate
CID 51357407
ditert-butyl 2-chloro-5-formylbenzene-1,4-dicarboxylate
CID 156759780
[(1R)-1-(5-chloro-2-formylphenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 151594095
tert-butyl 2-[(2,4-dichlorophenyl)-hydroxymethyl]prop-2-enoate
CID 101468908
4-chloro-2-methoxycarbonylbenzoic acid;methyl 5-chloro-2-formylbenzoate
CID 162051052
tert-butyl 2-phenylprop-2-enoate;carbamic acid
CID 174820480
methyl 3-(4-chloro-2-formylphenyl)prop-2-enoate
CID 75631786
(4-chloro-2-formylphenyl) trifluoromethanesulfonate
CID 11737792
tert-butyl 2-(2,4-dichloro-6-formylphenoxy)acetate
CID 18353685
tert-butyl 2-bromo-5-chlorobenzoate
CID 59447603
tert-butyl 2-(4-chloro-3-formylphenoxy)acetate
CID 155234455
ditert-butyl 2-(difluoromethyl)-5-formylbenzene-1,4-dicarboxylate
CID 156759788

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-chloro-2-formylphenyl)prop-2-enoate?
The IUPAC name of tert-butyl 2-(4-chloro-2-formylphenyl)prop-2-enoate (CID 164510941) is tert-butyl 2-(4-chloro-2-formylphenyl)prop-2-enoate.
What is the SMILES notation for tert-butyl 2-(4-chloro-2-formylphenyl)prop-2-enoate?
The canonical SMILES for tert-butyl 2-(4-chloro-2-formylphenyl)prop-2-enoate is C=C(C(=O)OC(C)(C)C)c1ccc(Cl)cc1C=O.
What is the InChIKey of tert-butyl 2-(4-chloro-2-formylphenyl)prop-2-enoate?
The InChIKey is AMEWOWPOLKOVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO3/c1-9(13(17)18-14(2,3)4)12-6-5-11(15)7-10(12)8-16/h5-8H,1H2,2-4H3.
What are the key properties of tert-butyl 2-(4-chloro-2-formylphenyl)prop-2-enoate?
tert-butyl 2-(4-chloro-2-formylphenyl)prop-2-enoate has a molecular weight of 266.72 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-chloro-2-formylphenyl)prop-2-enoate is sourced from PubChem (CID 164510941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).