ethyl (E)-3-(2-methyl-4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)prop-2-enoate;1,1,1-trifluoroethane

C22H25F3O3 — CID 143007328

IUPACethyl (E)-3-(2-methyl-4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)prop-2-enoate;1,1,1-trifluoroethane
SMILESCC(F)(F)F.CCOC(=O)/C=C/C1=C(C)C=C(OCc2ccccc2)C=CC1
InChIInChI=1S/C20H22O3.C2H3F3/c1-3-22-20(21)13-12-18-10-7-11-19(14-16(18)2)23-15-17-8-5-4-6-9-17;1-2(3,4)5/h4-9,11-14H,3,10,15H2,1-2H3;1H3/b13-12+;
InChIKeyVGXPLFHTAQLAPG-UEIGIMKUSA-N
MW394.43 g/mol
LogP6.05
Rot. Bonds6

About ethyl (E)-3-(2-methyl-4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)prop-2-enoate;1,1,1-trifluoroethane

ethyl (E)-3-(2-methyl-4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)prop-2-enoate;1,1,1-trifluoroethane (PubChem CID 143007328) has the molecular formula C22H25F3O3 and a molecular weight of 394.43 g/mol. Its IUPAC name is ethyl (E)-3-(2-methyl-4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)prop-2-enoate;1,1,1-trifluoroethane.

Molecular Properties

Compound Nameethyl (E)-3-(2-methyl-4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)prop-2-enoate;1,1,1-trifluoroethane
PubChem CID143007328
Molecular FormulaC22H25F3O3
Molecular Weight394.43 g/mol
Exact Mass394.18
IUPAC Nameethyl (E)-3-(2-methyl-4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)prop-2-enoate;1,1,1-trifluoroethane
SMILESCC(F)(F)F.CCOC(=O)/C=C/C1=C(C)C=C(OCc2ccccc2)C=CC1
InChIInChI=1S/C20H22O3.C2H3F3/c1-3-22-20(21)13-12-18-10-7-11-19(14-16(18)2)23-15-17-8-5-4-6-9-17;1-2(3,4)5/h4-9,11-14H,3,10,15H2,1-2H3;1H3/b13-12+;
InChIKeyVGXPLFHTAQLAPG-UEIGIMKUSA-N
XLogP6.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.43
LogP ≤ 56.05
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

ethyl (E)-3-(2,6-dimethyl-4-phenylmethoxyphenyl)prop-2-enoate
CID 58754048
ethyl 3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 54167741
ethyl (E)-3-(1-ethyl-3-phenylmethoxypyrazol-5-yl)prop-2-enoate
CID 86618830
ethyl (E)-3-[2-[(dimethylamino)methyl]-4-phenylmethoxyphenyl]prop-2-enoate
CID 58566589
ethyl 3-(2-phenylmethoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 90905721
ethyl (E)-3-(2-phenylmethoxy-4-propoxyphenyl)prop-2-enoate
CID 86618807
ethyl 3-[2-(phenylmethoxycarbamoyl)phenyl]prop-2-enoate
CID 87710214
ethyl (Z)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 92840869
ethyl (E)-3-(4-phenylmethoxy-1-benzofuran-2-yl)prop-2-enoate
CID 174244418
tert-butyl (E)-3-(2,3-dimethyl-4-phenylmethoxyphenyl)prop-2-enoate
CID 90417960
ethyl 3-[4-[(2-phenylmethoxyphenyl)methyl]phenyl]prop-2-enoate
CID 91099844
benzyl (E)-3-(2-methylphenyl)prop-2-enoate
CID 16742105

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2-methyl-4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)prop-2-enoate;1,1,1-trifluoroethane?
The IUPAC name of ethyl (E)-3-(2-methyl-4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)prop-2-enoate;1,1,1-trifluoroethane (CID 143007328) is ethyl (E)-3-(2-methyl-4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)prop-2-enoate;1,1,1-trifluoroethane.
What is the SMILES notation for ethyl (E)-3-(2-methyl-4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)prop-2-enoate;1,1,1-trifluoroethane?
The canonical SMILES for ethyl (E)-3-(2-methyl-4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)prop-2-enoate;1,1,1-trifluoroethane is CC(F)(F)F.CCOC(=O)/C=C/C1=C(C)C=C(OCc2ccccc2)C=CC1.
What is the InChIKey of ethyl (E)-3-(2-methyl-4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)prop-2-enoate;1,1,1-trifluoroethane?
The InChIKey is VGXPLFHTAQLAPG-UEIGIMKUSA-N. The full InChI is InChI=1S/C20H22O3.C2H3F3/c1-3-22-20(21)13-12-18-10-7-11-19(14-16(18)2)23-15-17-8-5-4-6-9-17;1-2(3,4)5/h4-9,11-14H,3,10,15H2,1-2H3;1H3/b13-12+;.
What are the key properties of ethyl (E)-3-(2-methyl-4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)prop-2-enoate;1,1,1-trifluoroethane?
ethyl (E)-3-(2-methyl-4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)prop-2-enoate;1,1,1-trifluoroethane has a molecular weight of 394.43 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2-methyl-4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)prop-2-enoate;1,1,1-trifluoroethane is sourced from PubChem (CID 143007328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).