tert-butyl 3-(2,5-dichloro-4-methoxyphenyl)prop-2-enoate

C14H16Cl2O3 — CID 123152558

IUPACtert-butyl 3-(2,5-dichloro-4-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(Cl)c(C=CC(=O)OC(C)(C)C)cc1Cl
InChIInChI=1S/C14H16Cl2O3/c1-14(2,3)19-13(17)6-5-9-7-11(16)12(18-4)8-10(9)15/h5-8H,1-4H3
InChIKeySYVFDILPQDZLPJ-UHFFFAOYSA-N
MW303.19 g/mol
LogP4.36
Rot. Bonds3

About tert-butyl 3-(2,5-dichloro-4-methoxyphenyl)prop-2-enoate

tert-butyl 3-(2,5-dichloro-4-methoxyphenyl)prop-2-enoate (PubChem CID 123152558) has the molecular formula C14H16Cl2O3 and a molecular weight of 303.19 g/mol. Its IUPAC name is tert-butyl 3-(2,5-dichloro-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 3-(2,5-dichloro-4-methoxyphenyl)prop-2-enoate
PubChem CID123152558
Molecular FormulaC14H16Cl2O3
Molecular Weight303.19 g/mol
Exact Mass302.05
IUPAC Nametert-butyl 3-(2,5-dichloro-4-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(Cl)c(C=CC(=O)OC(C)(C)C)cc1Cl
InChIInChI=1S/C14H16Cl2O3/c1-14(2,3)19-13(17)6-5-9-7-11(16)12(18-4)8-10(9)15/h5-8H,1-4H3
InChIKeySYVFDILPQDZLPJ-UHFFFAOYSA-N
XLogP4.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.19
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(2-methoxyphenyl)prop-2-enoate
CID 72952089
tert-butyl (E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoate
CID 42640185
tert-butyl (E)-3-(5-chloro-2-fluoro-4-isocyanophenyl)prop-2-enoate
CID 59377125
tert-butyl (E)-3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
CID 130331815
tert-butyl N-(5-chloro-2-formyl-4-methoxyphenyl)carbamate
CID 84813438
tert-butyl (E)-3-(3-amino-4-methoxyphenyl)prop-2-enoate
CID 42640186
tert-butyl 3-[4-chloro-2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate
CID 69121713
tert-butyl (E)-3-(3-amino-4-chlorophenyl)prop-2-enoate
CID 89141548
3-(4-amino-2-chloro-5-methoxyphenyl)prop-2-enamide
CID 169482171
tert-butyl (E)-3-(2-methoxy-6-propan-2-yloxyphenyl)prop-2-enoate
CID 169432227
tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
(E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-(2,4-dichlorophenyl)prop-2-enamide
CID 1181184

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,5-dichloro-4-methoxyphenyl)prop-2-enoate?
The IUPAC name of tert-butyl 3-(2,5-dichloro-4-methoxyphenyl)prop-2-enoate (CID 123152558) is tert-butyl 3-(2,5-dichloro-4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for tert-butyl 3-(2,5-dichloro-4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for tert-butyl 3-(2,5-dichloro-4-methoxyphenyl)prop-2-enoate is COc1cc(Cl)c(C=CC(=O)OC(C)(C)C)cc1Cl.
What is the InChIKey of tert-butyl 3-(2,5-dichloro-4-methoxyphenyl)prop-2-enoate?
The InChIKey is SYVFDILPQDZLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2O3/c1-14(2,3)19-13(17)6-5-9-7-11(16)12(18-4)8-10(9)15/h5-8H,1-4H3.
What are the key properties of tert-butyl 3-(2,5-dichloro-4-methoxyphenyl)prop-2-enoate?
tert-butyl 3-(2,5-dichloro-4-methoxyphenyl)prop-2-enoate has a molecular weight of 303.19 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2,5-dichloro-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 123152558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).