(Z)-3-[2-(difluoromethoxy)phenyl]-N-(1-hydroxypentan-3-yl)but-2-enamide

C16H21F2NO3 — CID 109478866

IUPAC(Z)-3-[2-(difluoromethoxy)phenyl]-N-(1-hydroxypentan-3-yl)but-2-enamide
SMILESCCC(CCO)NC(=O)/C=C(/C)c1ccccc1OC(F)F
InChIInChI=1S/C16H21F2NO3/c1-3-12(8-9-20)19-15(21)10-11(2)13-6-4-5-7-14(13)22-16(17)18/h4-7,10,12,16,20H,3,8-9H2,1-2H3,(H,19,21)/b11-10-
InChIKeyLGCWPQFPNDHMFX-KHPPLWFESA-N
MW313.34 g/mol
LogP2.97
Rot. Bonds8

About (Z)-3-[2-(difluoromethoxy)phenyl]-N-(1-hydroxypentan-3-yl)but-2-enamide

(Z)-3-[2-(difluoromethoxy)phenyl]-N-(1-hydroxypentan-3-yl)but-2-enamide (PubChem CID 109478866) has the molecular formula C16H21F2NO3 and a molecular weight of 313.34 g/mol. Its IUPAC name is (Z)-3-[2-(difluoromethoxy)phenyl]-N-(1-hydroxypentan-3-yl)but-2-enamide.

Molecular Properties

Compound Name(Z)-3-[2-(difluoromethoxy)phenyl]-N-(1-hydroxypentan-3-yl)but-2-enamide
PubChem CID109478866
Molecular FormulaC16H21F2NO3
Molecular Weight313.34 g/mol
Exact Mass313.15
IUPAC Name(Z)-3-[2-(difluoromethoxy)phenyl]-N-(1-hydroxypentan-3-yl)but-2-enamide
SMILESCCC(CCO)NC(=O)/C=C(/C)c1ccccc1OC(F)F
InChIInChI=1S/C16H21F2NO3/c1-3-12(8-9-20)19-15(21)10-11(2)13-6-4-5-7-14(13)22-16(17)18/h4-7,10,12,16,20H,3,8-9H2,1-2H3,(H,19,21)/b11-10-
InChIKeyLGCWPQFPNDHMFX-KHPPLWFESA-N
XLogP2.97
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[2-(difluoromethoxy)phenyl]-N-(4-hydroxy-2-methylpentyl)but-2-enamide
CID 111970449
3-[2-(difluoromethoxy)phenyl]but-2-enenitrile
CID 76915986
N-(1-hydroxypentan-3-yl)-2-prop-2-enoxybenzamide
CID 115767251
2-(difluoromethoxy)-N-(1,3-dihydroxypropan-2-yl)benzamide
CID 65309961
2-(difluoromethoxy)-N-ethylbenzamide
CID 60644731
(E)-3-[2-(difluoromethoxy)phenyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]but-2-enamide
CID 132970136
2-(difluoromethoxy)-N-(1-hydroxypropan-2-yl)benzamide
CID 43418621
1-[2-(difluoromethoxy)phenyl]-4-methylpentan-1-one
CID 114966814
(Z)-4-[2-(difluoromethoxy)phenyl]pent-3-en-2-ol
CID 103971139
2-(difluoromethoxy)-N-propylbenzamide
CID 60654909
2-(difluoromethoxy)-N-(3-oxopentan-2-yl)benzamide
CID 64991633
N-(1-chloro-3-methylbutan-2-yl)-2-(difluoromethoxy)benzamide
CID 113273535

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-(difluoromethoxy)phenyl]-N-(1-hydroxypentan-3-yl)but-2-enamide?
The IUPAC name of (Z)-3-[2-(difluoromethoxy)phenyl]-N-(1-hydroxypentan-3-yl)but-2-enamide (CID 109478866) is (Z)-3-[2-(difluoromethoxy)phenyl]-N-(1-hydroxypentan-3-yl)but-2-enamide.
What is the SMILES notation for (Z)-3-[2-(difluoromethoxy)phenyl]-N-(1-hydroxypentan-3-yl)but-2-enamide?
The canonical SMILES for (Z)-3-[2-(difluoromethoxy)phenyl]-N-(1-hydroxypentan-3-yl)but-2-enamide is CCC(CCO)NC(=O)/C=C(/C)c1ccccc1OC(F)F.
What is the InChIKey of (Z)-3-[2-(difluoromethoxy)phenyl]-N-(1-hydroxypentan-3-yl)but-2-enamide?
The InChIKey is LGCWPQFPNDHMFX-KHPPLWFESA-N. The full InChI is InChI=1S/C16H21F2NO3/c1-3-12(8-9-20)19-15(21)10-11(2)13-6-4-5-7-14(13)22-16(17)18/h4-7,10,12,16,20H,3,8-9H2,1-2H3,(H,19,21)/b11-10-.
What are the key properties of (Z)-3-[2-(difluoromethoxy)phenyl]-N-(1-hydroxypentan-3-yl)but-2-enamide?
(Z)-3-[2-(difluoromethoxy)phenyl]-N-(1-hydroxypentan-3-yl)but-2-enamide has a molecular weight of 313.34 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-(difluoromethoxy)phenyl]-N-(1-hydroxypentan-3-yl)but-2-enamide is sourced from PubChem (CID 109478866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).