3-[4-[(2,6-difluorophenyl)methoxy]-3-(3-oxopropoxy)phenyl]-N,N-diethylbut-2-enamide

C24H27F2NO4 — CID 54299474

IUPAC3-[4-[(2,6-difluorophenyl)methoxy]-3-(3-oxopropoxy)phenyl]-N,N-diethylbut-2-enamide
SMILESCCN(CC)C(=O)C=C(C)c1ccc(OCc2c(F)cccc2F)c(OCCC=O)c1
InChIInChI=1S/C24H27F2NO4/c1-4-27(5-2)24(29)14-17(3)18-10-11-22(23(15-18)30-13-7-12-28)31-16-19-20(25)8-6-9-21(19)26/h6,8-12,14-15H,4-5,7,13,16H2,1-3H3
InChIKeySDEIJDJYFBITMX-UHFFFAOYSA-N
MW431.48 g/mol
LogP4.78
Rot. Bonds11

About 3-[4-[(2,6-difluorophenyl)methoxy]-3-(3-oxopropoxy)phenyl]-N,N-diethylbut-2-enamide

3-[4-[(2,6-difluorophenyl)methoxy]-3-(3-oxopropoxy)phenyl]-N,N-diethylbut-2-enamide (PubChem CID 54299474) has the molecular formula C24H27F2NO4 and a molecular weight of 431.48 g/mol. Its IUPAC name is 3-[4-[(2,6-difluorophenyl)methoxy]-3-(3-oxopropoxy)phenyl]-N,N-diethylbut-2-enamide.

Molecular Properties

Compound Name3-[4-[(2,6-difluorophenyl)methoxy]-3-(3-oxopropoxy)phenyl]-N,N-diethylbut-2-enamide
PubChem CID54299474
Molecular FormulaC24H27F2NO4
Molecular Weight431.48 g/mol
Exact Mass431.19
IUPAC Name3-[4-[(2,6-difluorophenyl)methoxy]-3-(3-oxopropoxy)phenyl]-N,N-diethylbut-2-enamide
SMILESCCN(CC)C(=O)C=C(C)c1ccc(OCc2c(F)cccc2F)c(OCCC=O)c1
InChIInChI=1S/C24H27F2NO4/c1-4-27(5-2)24(29)14-17(3)18-10-11-22(23(15-18)30-13-7-12-28)31-16-19-20(25)8-6-9-21(19)26/h6,8-12,14-15H,4-5,7,13,16H2,1-3H3
InChIKeySDEIJDJYFBITMX-UHFFFAOYSA-N
XLogP4.78
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(2-phenylethoxy)phenoxy]acetic acid
CID 67579579
2-[2-[(2-chlorophenyl)methoxy]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid
CID 10646359
3-[4-[(2,6-difluorophenyl)methoxy]-3-[3-(oxan-2-yloxy)propoxy]phenyl]but-2-enamide
CID 70247952
ethyl 2-[2-benzhydryloxy-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetate
CID 10839153
ethyl 2-[2-cyano-4-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetate
CID 11089222
4-[(2,6-difluorophenyl)methoxy]-3-methylbenzoic acid
CID 107673935
2-[5-[(Z)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[1-(4-fluorophenyl)ethoxy]phenoxy]acetic acid
CID 70248081
4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxybenzoic acid
CID 22685655
2-[2-[(2-chloro-6-fluorophenyl)methoxy]-5-[(Z)-3-(diethylamino)-2-methyl-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 67579577
2-[5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(1S)-1-phenylethoxy]phenyl]acetic acid
CID 54525383
4-(2-amino-2-oxoethoxy)-N-[(2,6-difluorophenyl)methyl]-N-ethyl-3-methoxybenzamide
CID 119106484
2-[(2,6-difluorophenyl)methoxy]benzaldehyde
CID 103978417

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,6-difluorophenyl)methoxy]-3-(3-oxopropoxy)phenyl]-N,N-diethylbut-2-enamide?
The IUPAC name of 3-[4-[(2,6-difluorophenyl)methoxy]-3-(3-oxopropoxy)phenyl]-N,N-diethylbut-2-enamide (CID 54299474) is 3-[4-[(2,6-difluorophenyl)methoxy]-3-(3-oxopropoxy)phenyl]-N,N-diethylbut-2-enamide.
What is the SMILES notation for 3-[4-[(2,6-difluorophenyl)methoxy]-3-(3-oxopropoxy)phenyl]-N,N-diethylbut-2-enamide?
The canonical SMILES for 3-[4-[(2,6-difluorophenyl)methoxy]-3-(3-oxopropoxy)phenyl]-N,N-diethylbut-2-enamide is CCN(CC)C(=O)C=C(C)c1ccc(OCc2c(F)cccc2F)c(OCCC=O)c1.
What is the InChIKey of 3-[4-[(2,6-difluorophenyl)methoxy]-3-(3-oxopropoxy)phenyl]-N,N-diethylbut-2-enamide?
The InChIKey is SDEIJDJYFBITMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2NO4/c1-4-27(5-2)24(29)14-17(3)18-10-11-22(23(15-18)30-13-7-12-28)31-16-19-20(25)8-6-9-21(19)26/h6,8-12,14-15H,4-5,7,13,16H2,1-3H3.
What are the key properties of 3-[4-[(2,6-difluorophenyl)methoxy]-3-(3-oxopropoxy)phenyl]-N,N-diethylbut-2-enamide?
3-[4-[(2,6-difluorophenyl)methoxy]-3-(3-oxopropoxy)phenyl]-N,N-diethylbut-2-enamide has a molecular weight of 431.48 g/mol, XLogP of 4.78, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,6-difluorophenyl)methoxy]-3-(3-oxopropoxy)phenyl]-N,N-diethylbut-2-enamide is sourced from PubChem (CID 54299474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).