3-[4-[(2,6-difluorophenyl)methoxy]-3-[3-(oxan-2-yloxy)propoxy]phenyl]but-2-enamide

C25H29F2NO5 — CID 70247952

IUPAC3-[4-[(2,6-difluorophenyl)methoxy]-3-[3-(oxan-2-yloxy)propoxy]phenyl]but-2-enamide
SMILESCC(=CC(N)=O)c1ccc(OCc2c(F)cccc2F)c(OCCCOC2CCCCO2)c1
InChIInChI=1S/C25H29F2NO5/c1-17(14-24(28)29)18-9-10-22(33-16-19-20(26)6-4-7-21(19)27)23(15-18)30-12-5-13-32-25-8-2-3-11-31-25/h4,6-7,9-10,14-15,25H,2-3,5,8,11-13,16H2,1H3,(H2,28,29)
InChIKeySOFQHGIZLYIEBD-UHFFFAOYSA-N
MW461.51 g/mol
LogP4.74
Rot. Bonds11

About 3-[4-[(2,6-difluorophenyl)methoxy]-3-[3-(oxan-2-yloxy)propoxy]phenyl]but-2-enamide

3-[4-[(2,6-difluorophenyl)methoxy]-3-[3-(oxan-2-yloxy)propoxy]phenyl]but-2-enamide (PubChem CID 70247952) has the molecular formula C25H29F2NO5 and a molecular weight of 461.51 g/mol. Its IUPAC name is 3-[4-[(2,6-difluorophenyl)methoxy]-3-[3-(oxan-2-yloxy)propoxy]phenyl]but-2-enamide.

Molecular Properties

Compound Name3-[4-[(2,6-difluorophenyl)methoxy]-3-[3-(oxan-2-yloxy)propoxy]phenyl]but-2-enamide
PubChem CID70247952
Molecular FormulaC25H29F2NO5
Molecular Weight461.51 g/mol
Exact Mass461.20
IUPAC Name3-[4-[(2,6-difluorophenyl)methoxy]-3-[3-(oxan-2-yloxy)propoxy]phenyl]but-2-enamide
SMILESCC(=CC(N)=O)c1ccc(OCc2c(F)cccc2F)c(OCCCOC2CCCCO2)c1
InChIInChI=1S/C25H29F2NO5/c1-17(14-24(28)29)18-9-10-22(33-16-19-20(26)6-4-7-21(19)27)23(15-18)30-12-5-13-32-25-8-2-3-11-31-25/h4,6-7,9-10,14-15,25H,2-3,5,8,11-13,16H2,1H3,(H2,28,29)
InChIKeySOFQHGIZLYIEBD-UHFFFAOYSA-N
XLogP4.74
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[3-(2-methoxyphenoxy)propoxy]oxane
CID 100761288
2-[4-(oxan-2-yloxy)butoxy]benzoate
CID 22152020
2-[3-[4-(cyclobutylidenemethyl)-2-methoxyphenoxy]propoxy]oxane;methanamine
CID 143437489
ethyl 2-[5-amino-2-[2-(oxan-2-yloxy)ethoxy]phenoxy]acetate
CID 59442440
(E)-1-(2,5-difluorophenyl)-6-(oxan-2-yloxy)-3-phenylhex-2-en-1-one
CID 59303190
4-[(2,6-difluorophenyl)methoxy]-3-methylbenzoic acid
CID 107673935
6-(oxan-2-yloxy)hexyl 4-hydroxybenzoate
CID 19959611
[2-fluoro-3-[6-methoxy-7-[2-(oxan-2-yloxy)ethoxy]quinazolin-4-yl]oxyphenyl] acetate
CID 123631011
8-(oxan-2-yloxy)octyl benzoate
CID 11551737
methyl 4-[12-(oxan-2-yloxy)dodecoxy]benzoate
CID 67066837
methyl 4-[(E)-2-[3-[3-(oxan-2-yloxy)propyl]phenyl]ethenyl]benzoate
CID 10022678
3-(oxan-2-yloxymethyl)benzamide
CID 139882771

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,6-difluorophenyl)methoxy]-3-[3-(oxan-2-yloxy)propoxy]phenyl]but-2-enamide?
The IUPAC name of 3-[4-[(2,6-difluorophenyl)methoxy]-3-[3-(oxan-2-yloxy)propoxy]phenyl]but-2-enamide (CID 70247952) is 3-[4-[(2,6-difluorophenyl)methoxy]-3-[3-(oxan-2-yloxy)propoxy]phenyl]but-2-enamide.
What is the SMILES notation for 3-[4-[(2,6-difluorophenyl)methoxy]-3-[3-(oxan-2-yloxy)propoxy]phenyl]but-2-enamide?
The canonical SMILES for 3-[4-[(2,6-difluorophenyl)methoxy]-3-[3-(oxan-2-yloxy)propoxy]phenyl]but-2-enamide is CC(=CC(N)=O)c1ccc(OCc2c(F)cccc2F)c(OCCCOC2CCCCO2)c1.
What is the InChIKey of 3-[4-[(2,6-difluorophenyl)methoxy]-3-[3-(oxan-2-yloxy)propoxy]phenyl]but-2-enamide?
The InChIKey is SOFQHGIZLYIEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2NO5/c1-17(14-24(28)29)18-9-10-22(33-16-19-20(26)6-4-7-21(19)27)23(15-18)30-12-5-13-32-25-8-2-3-11-31-25/h4,6-7,9-10,14-15,25H,2-3,5,8,11-13,16H2,1H3,(H2,28,29).
What are the key properties of 3-[4-[(2,6-difluorophenyl)methoxy]-3-[3-(oxan-2-yloxy)propoxy]phenyl]but-2-enamide?
3-[4-[(2,6-difluorophenyl)methoxy]-3-[3-(oxan-2-yloxy)propoxy]phenyl]but-2-enamide has a molecular weight of 461.51 g/mol, XLogP of 4.74, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,6-difluorophenyl)methoxy]-3-[3-(oxan-2-yloxy)propoxy]phenyl]but-2-enamide is sourced from PubChem (CID 70247952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).