ethyl 3-(3,5-difluorophenyl)-3-(4-hydroxyphenyl)propanoate;ethyl 3-(3,5-difluorophenyl)-3-[4-(oxan-2-yloxy)phenyl]prop-2-enoate

C39H38F4O7 — CID 161008848

IUPACethyl 3-(3,5-difluorophenyl)-3-(4-hydroxyphenyl)propanoate;ethyl 3-(3,5-difluorophenyl)-3-[4-(oxan-2-yloxy)phenyl]prop-2-enoate
SMILESCCOC(=O)C=C(c1ccc(OC2CCCCO2)cc1)c1cc(F)cc(F)c1.CCOC(=O)CC(c1ccc(O)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C22H22F2O4.C17H16F2O3/c1-2-26-21(25)14-20(16-11-17(23)13-18(24)12-16)15-6-8-19(9-7-15)28-22-5-3-4-10-27-22;1-2-22-17(21)10-16(11-3-5-15(20)6-4-11)12-7-13(18)9-14(19)8-12/h6-9,11-14,22H,2-5,10H2,1H3;3-9,16,20H,2,10H2,1H3
InChIKeyTWWDKBHDRKQXEZ-UHFFFAOYSA-N
MW694.72 g/mol
LogP8.62
Rot. Bonds11

About ethyl 3-(3,5-difluorophenyl)-3-(4-hydroxyphenyl)propanoate;ethyl 3-(3,5-difluorophenyl)-3-[4-(oxan-2-yloxy)phenyl]prop-2-enoate

ethyl 3-(3,5-difluorophenyl)-3-(4-hydroxyphenyl)propanoate;ethyl 3-(3,5-difluorophenyl)-3-[4-(oxan-2-yloxy)phenyl]prop-2-enoate (PubChem CID 161008848) has the molecular formula C39H38F4O7 and a molecular weight of 694.72 g/mol. Its IUPAC name is ethyl 3-(3,5-difluorophenyl)-3-(4-hydroxyphenyl)propanoate;ethyl 3-(3,5-difluorophenyl)-3-[4-(oxan-2-yloxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(3,5-difluorophenyl)-3-(4-hydroxyphenyl)propanoate;ethyl 3-(3,5-difluorophenyl)-3-[4-(oxan-2-yloxy)phenyl]prop-2-enoate
PubChem CID161008848
Molecular FormulaC39H38F4O7
Molecular Weight694.72 g/mol
Exact Mass694.26
IUPAC Nameethyl 3-(3,5-difluorophenyl)-3-(4-hydroxyphenyl)propanoate;ethyl 3-(3,5-difluorophenyl)-3-[4-(oxan-2-yloxy)phenyl]prop-2-enoate
SMILESCCOC(=O)C=C(c1ccc(OC2CCCCO2)cc1)c1cc(F)cc(F)c1.CCOC(=O)CC(c1ccc(O)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C22H22F2O4.C17H16F2O3/c1-2-26-21(25)14-20(16-11-17(23)13-18(24)12-16)15-6-8-19(9-7-15)28-22-5-3-4-10-27-22;1-2-22-17(21)10-16(11-3-5-15(20)6-4-11)12-7-13(18)9-14(19)8-12/h6-9,11-14,22H,2-5,10H2,1H3;3-9,16,20H,2,10H2,1H3
InChIKeyTWWDKBHDRKQXEZ-UHFFFAOYSA-N
XLogP8.62
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.72
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 3-(3,5-difluorophenyl)-3-(4-hydroxyphenyl)propanoate;ethyl 3-(3,5-difluorophenyl)-3-[4-(oxan-2-yloxy)phenyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (3R)-3-[4-(oxan-2-yloxy)phenyl]-6-phenylhex-4-enoate
CID 90685249
4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)oxane
CID 90796647
4-(oxan-2-yloxy)phenol
CID 11745519
ethyl 2-[4-(oxan-2-yloxy)phenyl]-2-oxoacetate
CID 24722283
ethyl (E,3S)-5-iodo-3-[4-(oxan-2-yloxy)phenyl]pent-4-enoate;ethyl (E,3S)-3-[4-(oxan-2-yloxy)phenyl]-6-phenylhex-4-enoate
CID 159927882
ethyl (3S)-3-[4-(oxan-2-yloxy)phenyl]-4-tributylstannylpent-4-enoate
CID 59218548
4-(oxan-2-yloxy)benzoic acid
CID 11183645
ethyl 3,3-bis(4-fluorophenyl)propanoate
CID 23522917
4-[1,1-bis[4-(oxan-2-yloxy)phenyl]ethyl]phenol
CID 170406702
[4-(oxan-2-yloxy)phenyl]methyl prop-2-enoate
CID 19421220
ethyl 2-benzyl-3-[4-(oxan-2-yloxy)phenyl]prop-2-enoate
CID 69406069
1-[4-(oxan-2-yloxy)phenyl]ethanamine
CID 160804059

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,5-difluorophenyl)-3-(4-hydroxyphenyl)propanoate;ethyl 3-(3,5-difluorophenyl)-3-[4-(oxan-2-yloxy)phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-(3,5-difluorophenyl)-3-(4-hydroxyphenyl)propanoate;ethyl 3-(3,5-difluorophenyl)-3-[4-(oxan-2-yloxy)phenyl]prop-2-enoate (CID 161008848) is ethyl 3-(3,5-difluorophenyl)-3-(4-hydroxyphenyl)propanoate;ethyl 3-(3,5-difluorophenyl)-3-[4-(oxan-2-yloxy)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-(3,5-difluorophenyl)-3-(4-hydroxyphenyl)propanoate;ethyl 3-(3,5-difluorophenyl)-3-[4-(oxan-2-yloxy)phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-(3,5-difluorophenyl)-3-(4-hydroxyphenyl)propanoate;ethyl 3-(3,5-difluorophenyl)-3-[4-(oxan-2-yloxy)phenyl]prop-2-enoate is CCOC(=O)C=C(c1ccc(OC2CCCCO2)cc1)c1cc(F)cc(F)c1.CCOC(=O)CC(c1ccc(O)cc1)c1cc(F)cc(F)c1.
What is the InChIKey of ethyl 3-(3,5-difluorophenyl)-3-(4-hydroxyphenyl)propanoate;ethyl 3-(3,5-difluorophenyl)-3-[4-(oxan-2-yloxy)phenyl]prop-2-enoate?
The InChIKey is TWWDKBHDRKQXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2O4.C17H16F2O3/c1-2-26-21(25)14-20(16-11-17(23)13-18(24)12-16)15-6-8-19(9-7-15)28-22-5-3-4-10-27-22;1-2-22-17(21)10-16(11-3-5-15(20)6-4-11)12-7-13(18)9-14(19)8-12/h6-9,11-14,22H,2-5,10H2,1H3;3-9,16,20H,2,10H2,1H3.
What are the key properties of ethyl 3-(3,5-difluorophenyl)-3-(4-hydroxyphenyl)propanoate;ethyl 3-(3,5-difluorophenyl)-3-[4-(oxan-2-yloxy)phenyl]prop-2-enoate?
ethyl 3-(3,5-difluorophenyl)-3-(4-hydroxyphenyl)propanoate;ethyl 3-(3,5-difluorophenyl)-3-[4-(oxan-2-yloxy)phenyl]prop-2-enoate has a molecular weight of 694.72 g/mol, XLogP of 8.62, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,5-difluorophenyl)-3-(4-hydroxyphenyl)propanoate;ethyl 3-(3,5-difluorophenyl)-3-[4-(oxan-2-yloxy)phenyl]prop-2-enoate is sourced from PubChem (CID 161008848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).