5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[2-[6-[(E)-prop-1-enyl]oxan-3-yl]ethyl]oxane

C29H34F4O3 — CID 58535298

IUPAC5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[2-[6-[(E)-prop-1-enyl]oxan-3-yl]ethyl]oxane
SMILESC/C=C/C1CCC(CCC2CCC(c3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)CO2)CO1
InChIInChI=1S/C29H34F4O3/c1-3-5-20-9-6-18(16-35-20)7-10-21-11-8-19(17-36-21)22-12-13-23(27(31)26(22)30)24-14-15-25(34-4-2)29(33)28(24)32/h3,5,12-15,18-21H,4,6-11,16-17H2,1-2H3/b5-3+
InChIKeyMYXHMHYRQJPRLM-HWKANZROSA-N
MW506.58 g/mol
LogP7.72
Rot. Bonds8

About 5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[2-[6-[(E)-prop-1-enyl]oxan-3-yl]ethyl]oxane

5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[2-[6-[(E)-prop-1-enyl]oxan-3-yl]ethyl]oxane (PubChem CID 58535298) has the molecular formula C29H34F4O3 and a molecular weight of 506.58 g/mol. Its IUPAC name is 5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[2-[6-[(E)-prop-1-enyl]oxan-3-yl]ethyl]oxane.

Molecular Properties

Compound Name5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[2-[6-[(E)-prop-1-enyl]oxan-3-yl]ethyl]oxane
PubChem CID58535298
Molecular FormulaC29H34F4O3
Molecular Weight506.58 g/mol
Exact Mass506.24
IUPAC Name5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[2-[6-[(E)-prop-1-enyl]oxan-3-yl]ethyl]oxane
SMILESC/C=C/C1CCC(CCC2CCC(c3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)CO2)CO1
InChIInChI=1S/C29H34F4O3/c1-3-5-20-9-6-18(16-35-20)7-10-21-11-8-19(17-36-21)22-12-13-23(27(31)26(22)30)24-14-15-25(34-4-2)29(33)28(24)32/h3,5,12-15,18-21H,4,6-11,16-17H2,1-2H3/b5-3+
InChIKeyMYXHMHYRQJPRLM-HWKANZROSA-N
XLogP7.72
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.58
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[2-[6-[(E)-prop-1-enyl]oxan-3-yl]ethyl]oxane?
The IUPAC name of 5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[2-[6-[(E)-prop-1-enyl]oxan-3-yl]ethyl]oxane (CID 58535298) is 5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[2-[6-[(E)-prop-1-enyl]oxan-3-yl]ethyl]oxane.
What is the SMILES notation for 5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[2-[6-[(E)-prop-1-enyl]oxan-3-yl]ethyl]oxane?
The canonical SMILES for 5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[2-[6-[(E)-prop-1-enyl]oxan-3-yl]ethyl]oxane is C/C=C/C1CCC(CCC2CCC(c3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)CO2)CO1.
What is the InChIKey of 5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[2-[6-[(E)-prop-1-enyl]oxan-3-yl]ethyl]oxane?
The InChIKey is MYXHMHYRQJPRLM-HWKANZROSA-N. The full InChI is InChI=1S/C29H34F4O3/c1-3-5-20-9-6-18(16-35-20)7-10-21-11-8-19(17-36-21)22-12-13-23(27(31)26(22)30)24-14-15-25(34-4-2)29(33)28(24)32/h3,5,12-15,18-21H,4,6-11,16-17H2,1-2H3/b5-3+.
What are the key properties of 5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[2-[6-[(E)-prop-1-enyl]oxan-3-yl]ethyl]oxane?
5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[2-[6-[(E)-prop-1-enyl]oxan-3-yl]ethyl]oxane has a molecular weight of 506.58 g/mol, XLogP of 7.72, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[2-[6-[(E)-prop-1-enyl]oxan-3-yl]ethyl]oxane is sourced from PubChem (CID 58535298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).