ethyl (E)-3-[2-[3-(difluoromethyl)-4-(3-methylphenyl)phenyl]-5-phenylmethoxyphenyl]prop-2-enoate

C32H28F2O3 — CID 52920309

IUPACethyl (E)-3-[2-[3-(difluoromethyl)-4-(3-methylphenyl)phenyl]-5-phenylmethoxyphenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(OCc2ccccc2)ccc1-c1ccc(-c2cccc(C)c2)c(C(F)F)c1
InChIInChI=1S/C32H28F2O3/c1-3-36-31(35)17-13-25-19-27(37-21-23-9-5-4-6-10-23)14-16-28(25)26-12-15-29(30(20-26)32(33)34)24-11-7-8-22(2)18-24/h4-20,32H,3,21H2,1-2H3/b17-13+
InChIKeyICQMXZAMWMTDDC-GHRIWEEISA-N
MW498.57 g/mol
LogP8.42
Rot. Bonds9

About ethyl (E)-3-[2-[3-(difluoromethyl)-4-(3-methylphenyl)phenyl]-5-phenylmethoxyphenyl]prop-2-enoate

ethyl (E)-3-[2-[3-(difluoromethyl)-4-(3-methylphenyl)phenyl]-5-phenylmethoxyphenyl]prop-2-enoate (PubChem CID 52920309) has the molecular formula C32H28F2O3 and a molecular weight of 498.57 g/mol. Its IUPAC name is ethyl (E)-3-[2-[3-(difluoromethyl)-4-(3-methylphenyl)phenyl]-5-phenylmethoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-[3-(difluoromethyl)-4-(3-methylphenyl)phenyl]-5-phenylmethoxyphenyl]prop-2-enoate
PubChem CID52920309
Molecular FormulaC32H28F2O3
Molecular Weight498.57 g/mol
Exact Mass498.20
IUPAC Nameethyl (E)-3-[2-[3-(difluoromethyl)-4-(3-methylphenyl)phenyl]-5-phenylmethoxyphenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(OCc2ccccc2)ccc1-c1ccc(-c2cccc(C)c2)c(C(F)F)c1
InChIInChI=1S/C32H28F2O3/c1-3-36-31(35)17-13-25-19-27(37-21-23-9-5-4-6-10-23)14-16-28(25)26-12-15-29(30(20-26)32(33)34)24-11-7-8-22(2)18-24/h4-20,32H,3,21H2,1-2H3/b17-13+
InChIKeyICQMXZAMWMTDDC-GHRIWEEISA-N
XLogP8.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.57
LogP ≤ 58.42
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-[3-(difluoromethyl)-4-(3-methylphenyl)phenyl]-5-phenylmethoxyphenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-[3-(difluoromethyl)-4-(3-methylphenyl)phenyl]-5-phenylmethoxyphenyl]prop-2-enoate (CID 52920309) is ethyl (E)-3-[2-[3-(difluoromethyl)-4-(3-methylphenyl)phenyl]-5-phenylmethoxyphenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-[3-(difluoromethyl)-4-(3-methylphenyl)phenyl]-5-phenylmethoxyphenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-[3-(difluoromethyl)-4-(3-methylphenyl)phenyl]-5-phenylmethoxyphenyl]prop-2-enoate is CCOC(=O)/C=C/c1cc(OCc2ccccc2)ccc1-c1ccc(-c2cccc(C)c2)c(C(F)F)c1.
What is the InChIKey of ethyl (E)-3-[2-[3-(difluoromethyl)-4-(3-methylphenyl)phenyl]-5-phenylmethoxyphenyl]prop-2-enoate?
The InChIKey is ICQMXZAMWMTDDC-GHRIWEEISA-N. The full InChI is InChI=1S/C32H28F2O3/c1-3-36-31(35)17-13-25-19-27(37-21-23-9-5-4-6-10-23)14-16-28(25)26-12-15-29(30(20-26)32(33)34)24-11-7-8-22(2)18-24/h4-20,32H,3,21H2,1-2H3/b17-13+.
What are the key properties of ethyl (E)-3-[2-[3-(difluoromethyl)-4-(3-methylphenyl)phenyl]-5-phenylmethoxyphenyl]prop-2-enoate?
ethyl (E)-3-[2-[3-(difluoromethyl)-4-(3-methylphenyl)phenyl]-5-phenylmethoxyphenyl]prop-2-enoate has a molecular weight of 498.57 g/mol, XLogP of 8.42, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-[3-(difluoromethyl)-4-(3-methylphenyl)phenyl]-5-phenylmethoxyphenyl]prop-2-enoate is sourced from PubChem (CID 52920309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).