methyl 3-(4-chloro-3,5-difluorophenyl)prop-2-enoate

C10H7ClF2O2 — CID 169478853

IUPACmethyl 3-(4-chloro-3,5-difluorophenyl)prop-2-enoate
SMILESCOC(=O)C=Cc1cc(F)c(Cl)c(F)c1
InChIInChI=1S/C10H7ClF2O2/c1-15-9(14)3-2-6-4-7(12)10(11)8(13)5-6/h2-5H,1H3
InChIKeySPGRJWHOQZXXJC-UHFFFAOYSA-N
MW232.61 g/mol
LogP2.80
Rot. Bonds2

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

methyl 3-(4-chloro-3,5-difluorophenyl)prop-2-enoate (PubChem CID 169478853) has the molecular formula C10H7ClF2O2 and a molecular weight of 232.61 g/mol. Its IUPAC name is methyl 3-(4-chloro-3,5-difluorophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(4-chloro-3,5-difluorophenyl)prop-2-enoate
PubChem CID169478853
Molecular FormulaC10H7ClF2O2
Molecular Weight232.61 g/mol
Exact Mass232.01
IUPAC Namemethyl 3-(4-chloro-3,5-difluorophenyl)prop-2-enoate
SMILESCOC(=O)C=Cc1cc(F)c(Cl)c(F)c1
InChIInChI=1S/C10H7ClF2O2/c1-15-9(14)3-2-6-4-7(12)10(11)8(13)5-6/h2-5H,1H3
InChIKeySPGRJWHOQZXXJC-UHFFFAOYSA-N
XLogP2.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.61
LogP ≤ 52.80
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 3-(3,4,5-trichlorophenyl)prop-2-enoate
CID 169478850
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
methyl 3-(3-fluoro-5-formyl-4-hydroxyphenyl)prop-2-enoate
CID 169479167
methyl 3-(4-chloro-2,6-difluorophenyl)prop-2-enoate
CID 169479857
methyl 3-(4-amino-3-fluorophenyl)prop-2-enoate
CID 169478768
[2,6-difluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-hydroxymethanesulfonate
CID 140660878
methyl (E)-3-(3-amino-5-chloro-4-hydroxyphenyl)prop-2-enoate
CID 70539489
methyl 3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 131865158
methyl (E)-3-(3-fluoro-4-formyl-5-prop-1-en-2-ylphenyl)prop-2-enoate
CID 131979195
methyl (E)-3-[3-(bromoamino)-5-fluorophenyl]prop-2-enoate
CID 129120743
methyl 3-[4-(aminomethyl)-3-fluorophenyl]prop-2-enoate
CID 169478997
methyl (E)-3-(2,4,6-trifluorophenyl)prop-2-enoate
CID 102052525

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chloro-3,5-difluorophenyl)prop-2-enoate?
The IUPAC name of methyl 3-(4-chloro-3,5-difluorophenyl)prop-2-enoate (CID 169478853) is methyl 3-(4-chloro-3,5-difluorophenyl)prop-2-enoate.
What is the SMILES notation for methyl 3-(4-chloro-3,5-difluorophenyl)prop-2-enoate?
The canonical SMILES for methyl 3-(4-chloro-3,5-difluorophenyl)prop-2-enoate is COC(=O)C=Cc1cc(F)c(Cl)c(F)c1.
What is the InChIKey of methyl 3-(4-chloro-3,5-difluorophenyl)prop-2-enoate?
The InChIKey is SPGRJWHOQZXXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF2O2/c1-15-9(14)3-2-6-4-7(12)10(11)8(13)5-6/h2-5H,1H3.
What are the key properties of methyl 3-(4-chloro-3,5-difluorophenyl)prop-2-enoate?
methyl 3-(4-chloro-3,5-difluorophenyl)prop-2-enoate has a molecular weight of 232.61 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chloro-3,5-difluorophenyl)prop-2-enoate is sourced from PubChem (CID 169478853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).