benzyl 3-[4-(trichloromethyl)phenyl]prop-2-enoate

C17H13Cl3O2 — CID 141299715

IUPACbenzyl 3-[4-(trichloromethyl)phenyl]prop-2-enoate
SMILESO=C(C=Cc1ccc(C(Cl)(Cl)Cl)cc1)OCc1ccccc1
InChIInChI=1S/C17H13Cl3O2/c18-17(19,20)15-9-6-13(7-10-15)8-11-16(21)22-12-14-4-2-1-3-5-14/h1-11H,12H2
InChIKeyNVXAREDKQBCTID-UHFFFAOYSA-N
MW355.65 g/mol
LogP5.27
Rot. Bonds4

About benzyl 3-[4-(trichloromethyl)phenyl]prop-2-enoate

benzyl 3-[4-(trichloromethyl)phenyl]prop-2-enoate (PubChem CID 141299715) has the molecular formula C17H13Cl3O2 and a molecular weight of 355.65 g/mol. Its IUPAC name is benzyl 3-[4-(trichloromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namebenzyl 3-[4-(trichloromethyl)phenyl]prop-2-enoate
PubChem CID141299715
Molecular FormulaC17H13Cl3O2
Molecular Weight355.65 g/mol
Exact Mass354.00
IUPAC Namebenzyl 3-[4-(trichloromethyl)phenyl]prop-2-enoate
SMILESO=C(C=Cc1ccc(C(Cl)(Cl)Cl)cc1)OCc1ccccc1
InChIInChI=1S/C17H13Cl3O2/c18-17(19,20)15-9-6-13(7-10-15)8-11-16(21)22-12-14-4-2-1-3-5-14/h1-11H,12H2
InChIKeyNVXAREDKQBCTID-UHFFFAOYSA-N
XLogP5.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.65
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl (E)-3-(4-tert-butylphenyl)prop-2-enoate
CID 67918730
benzyl (E)-3-(4-acetylphenyl)prop-2-enoate
CID 132608073
benzyl 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 5044807
acetonitrile;benzyl 3-phenylprop-2-enoate
CID 174428779
dibenzyl 2-(2-phenylethenyl)but-2-enedioate
CID 174770174
(4-chlorophenyl)methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 14204374
(4-phenylphenyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7872590
benzyl (E)-3-aminoprop-2-enoate
CID 12649137
(2,3,4,5,6-pentadeuteriophenyl)methyl 3-phenylprop-2-enoate
CID 131878214
benzyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 5136102
benzyl 3-[3-(2-amino-2-methylpropyl)phenyl]prop-2-enoate
CID 69026130
benzyl (E)-but-2-enoate
CID 5356259

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[4-(trichloromethyl)phenyl]prop-2-enoate?
The IUPAC name of benzyl 3-[4-(trichloromethyl)phenyl]prop-2-enoate (CID 141299715) is benzyl 3-[4-(trichloromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for benzyl 3-[4-(trichloromethyl)phenyl]prop-2-enoate?
The canonical SMILES for benzyl 3-[4-(trichloromethyl)phenyl]prop-2-enoate is O=C(C=Cc1ccc(C(Cl)(Cl)Cl)cc1)OCc1ccccc1.
What is the InChIKey of benzyl 3-[4-(trichloromethyl)phenyl]prop-2-enoate?
The InChIKey is NVXAREDKQBCTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl3O2/c18-17(19,20)15-9-6-13(7-10-15)8-11-16(21)22-12-14-4-2-1-3-5-14/h1-11H,12H2.
What are the key properties of benzyl 3-[4-(trichloromethyl)phenyl]prop-2-enoate?
benzyl 3-[4-(trichloromethyl)phenyl]prop-2-enoate has a molecular weight of 355.65 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[4-(trichloromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 141299715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).