tert-butyl 3-[4-chloro-2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate

C16H19ClO4 — CID 69121713

IUPACtert-butyl 3-[4-chloro-2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate
SMILESCOC(=O)Cc1cc(Cl)ccc1C=CC(=O)OC(C)(C)C
InChIInChI=1S/C16H19ClO4/c1-16(2,3)21-14(18)8-6-11-5-7-13(17)9-12(11)10-15(19)20-4/h5-9H,10H2,1-4H3
InChIKeySFOQMVFGSWMARM-UHFFFAOYSA-N
MW310.78 g/mol
LogP3.41
Rot. Bonds4

About tert-butyl 3-[4-chloro-2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate

tert-butyl 3-[4-chloro-2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate (PubChem CID 69121713) has the molecular formula C16H19ClO4 and a molecular weight of 310.78 g/mol. Its IUPAC name is tert-butyl 3-[4-chloro-2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 3-[4-chloro-2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate
PubChem CID69121713
Molecular FormulaC16H19ClO4
Molecular Weight310.78 g/mol
Exact Mass310.10
IUPAC Nametert-butyl 3-[4-chloro-2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate
SMILESCOC(=O)Cc1cc(Cl)ccc1C=CC(=O)OC(C)(C)C
InChIInChI=1S/C16H19ClO4/c1-16(2,3)21-14(18)8-6-11-5-7-13(17)9-12(11)10-15(19)20-4/h5-9H,10H2,1-4H3
InChIKeySFOQMVFGSWMARM-UHFFFAOYSA-N
XLogP3.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[4-chloro-2-(2-methoxy-2-oxoethyl)phenyl]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 (E)-3-[4-chloro-2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate;tert-butyl prop-2-enoate;methyl 2-(2-bromo-5-chlorophenyl)acetate
CID 162101100
tert-butyl (E)-3-[2-(2-methoxy-2-oxoethyl)-5-methylphenyl]prop-2-enoate
CID 102467471
methyl 3-(4-chloro-2-formylphenyl)prop-2-enoate
CID 75631786
methyl 3-(2-bromo-5-chlorophenyl)prop-2-enoate
CID 169479768
methyl 3-(2-amino-4-chlorophenyl)prop-2-enoate
CID 54391756
2-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]acetic acid
CID 71623527
tert-butyl 3-[5-chloro-2-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]prop-2-enoate
CID 66939179
tert-butyl N-[3-(4-chloro-2-fluorophenyl)prop-2-enyl]carbamate
CID 169467051
ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate
CID 11009728
tert-butyl 3-(2,5-dichloro-4-methoxyphenyl)prop-2-enoate
CID 123152558
methyl 2-[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetate
CID 10456154
tert-butyl 3-[4-(4-chloro-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]prop-2-enoate
CID 54004634

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-chloro-2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate?
The IUPAC name of tert-butyl 3-[4-chloro-2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate (CID 69121713) is tert-butyl 3-[4-chloro-2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate.
What is the SMILES notation for tert-butyl 3-[4-chloro-2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate?
The canonical SMILES for tert-butyl 3-[4-chloro-2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate is COC(=O)Cc1cc(Cl)ccc1C=CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[4-chloro-2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate?
The InChIKey is SFOQMVFGSWMARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClO4/c1-16(2,3)21-14(18)8-6-11-5-7-13(17)9-12(11)10-15(19)20-4/h5-9H,10H2,1-4H3.
What are the key properties of tert-butyl 3-[4-chloro-2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate?
tert-butyl 3-[4-chloro-2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate has a molecular weight of 310.78 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-chloro-2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 69121713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).