methyl 3-(3,4,5-trichlorophenyl)prop-2-enoate

C10H7Cl3O2 — CID 169478850

IUPACmethyl 3-(3,4,5-trichlorophenyl)prop-2-enoate
SMILESCOC(=O)C=Cc1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C10H7Cl3O2/c1-15-9(14)3-2-6-4-7(11)10(13)8(12)5-6/h2-5H,1H3
InChIKeyMXFPNHILNQBUGE-UHFFFAOYSA-N
MW265.52 g/mol
LogP3.83
Rot. Bonds2

About methyl 3-(3,4,5-trichlorophenyl)prop-2-enoate

methyl 3-(3,4,5-trichlorophenyl)prop-2-enoate (PubChem CID 169478850) has the molecular formula C10H7Cl3O2 and a molecular weight of 265.52 g/mol. Its IUPAC name is methyl 3-(3,4,5-trichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(3,4,5-trichlorophenyl)prop-2-enoate
PubChem CID169478850
Molecular FormulaC10H7Cl3O2
Molecular Weight265.52 g/mol
Exact Mass263.95
IUPAC Namemethyl 3-(3,4,5-trichlorophenyl)prop-2-enoate
SMILESCOC(=O)C=Cc1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C10H7Cl3O2/c1-15-9(14)3-2-6-4-7(11)10(13)8(12)5-6/h2-5H,1H3
InChIKeyMXFPNHILNQBUGE-UHFFFAOYSA-N
XLogP3.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.52
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
methyl 3-(4-chloro-3,5-difluorophenyl)prop-2-enoate
CID 169478853
methyl (E)-3-(3-amino-5-chloro-4-hydroxyphenyl)prop-2-enoate
CID 70539489
methyl (E)-3-(7-chloro-1H-indol-5-yl)prop-2-enoate
CID 59831607
methyl (E)-3-(4-bromo-2,6-dichlorophenyl)prop-2-enoate
CID 86646793
methyl 4-(3,4,5-trichlorophenyl)but-3-enoate
CID 170500693
methyl (E)-3-[3,5-di(propan-2-yl)phenyl]prop-2-enoate
CID 58782830
methyl (E)-3-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
CID 169110043
methyl 3-(4-chloro-2,6-difluorophenyl)prop-2-enoate
CID 169479857
ethyl (E)-3-(3,5-dichloro-4-methoxyphenyl)prop-2-enoate
CID 67390103
methyl (E)-3-(4-formylphenyl)prop-2-enoate
CID 11008713
methyl (E)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91686132

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4,5-trichlorophenyl)prop-2-enoate?
The IUPAC name of methyl 3-(3,4,5-trichlorophenyl)prop-2-enoate (CID 169478850) is methyl 3-(3,4,5-trichlorophenyl)prop-2-enoate.
What is the SMILES notation for methyl 3-(3,4,5-trichlorophenyl)prop-2-enoate?
The canonical SMILES for methyl 3-(3,4,5-trichlorophenyl)prop-2-enoate is COC(=O)C=Cc1cc(Cl)c(Cl)c(Cl)c1.
What is the InChIKey of methyl 3-(3,4,5-trichlorophenyl)prop-2-enoate?
The InChIKey is MXFPNHILNQBUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl3O2/c1-15-9(14)3-2-6-4-7(11)10(13)8(12)5-6/h2-5H,1H3.
What are the key properties of methyl 3-(3,4,5-trichlorophenyl)prop-2-enoate?
methyl 3-(3,4,5-trichlorophenyl)prop-2-enoate has a molecular weight of 265.52 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4,5-trichlorophenyl)prop-2-enoate is sourced from PubChem (CID 169478850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).