2-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]amino]-N-prop-2-enylbenzamide

C21H18F4N2O4 — CID 34745108

IUPAC2-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]amino]-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccccc1NC(=O)/C=C/c1ccc(OC(F)F)cc1OC(F)F
InChIInChI=1S/C21H18F4N2O4/c1-2-11-26-19(29)15-5-3-4-6-16(15)27-18(28)10-8-13-7-9-14(30-20(22)23)12-17(13)31-21(24)25/h2-10,12,20-21H,1,11H2,(H,26,29)(H,27,28)/b10-8+
InChIKeyAZEDKSDHFMXWEU-CSKARUKUSA-N
MW438.38 g/mol
LogP4.46
Rot. Bonds10

About 2-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]amino]-N-prop-2-enylbenzamide

2-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]amino]-N-prop-2-enylbenzamide (PubChem CID 34745108) has the molecular formula C21H18F4N2O4 and a molecular weight of 438.38 g/mol. Its IUPAC name is 2-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]amino]-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name2-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]amino]-N-prop-2-enylbenzamide
PubChem CID34745108
Molecular FormulaC21H18F4N2O4
Molecular Weight438.38 g/mol
Exact Mass438.12
IUPAC Name2-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]amino]-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccccc1NC(=O)/C=C/c1ccc(OC(F)F)cc1OC(F)F
InChIInChI=1S/C21H18F4N2O4/c1-2-11-26-19(29)15-5-3-4-6-16(15)27-18(28)10-8-13-7-9-14(30-20(22)23)12-17(13)31-21(24)25/h2-10,12,20-21H,1,11H2,(H,26,29)(H,27,28)/b10-8+
InChIKeyAZEDKSDHFMXWEU-CSKARUKUSA-N
XLogP4.46
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.38
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]amino]-N-prop-2-enylbenzamide
CID 6233859
N'-[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]-2-bromobenzohydrazide
CID 30856096
2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]-N-prop-2-enylbenzamide
CID 18158409
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[(2-methylphenyl)methyl]prop-2-enamide
CID 9105021
2-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-N-prop-2-enylbenzamide
CID 34747616
4-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]amino]benzamide
CID 8571908
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-(4,5-dimethoxy-2-methylphenyl)prop-2-enamide
CID 30847487
ethyl (E)-4-oxo-4-[2-(prop-2-enylcarbamoyl)anilino]but-2-enoate
CID 6233858
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]prop-2-enamide
CID 55766125
(E)-N-(2-acetamido-5-chlorophenyl)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enamide
CID 60605508
2-[(2-naphthalen-2-yloxyacetyl)amino]-N-prop-2-enylbenzamide
CID 4932273
2-[(3-fluorobenzoyl)amino]-N-prop-2-enylbenzamide
CID 6461650

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]amino]-N-prop-2-enylbenzamide?
The IUPAC name of 2-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]amino]-N-prop-2-enylbenzamide (CID 34745108) is 2-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]amino]-N-prop-2-enylbenzamide.
What is the SMILES notation for 2-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]amino]-N-prop-2-enylbenzamide?
The canonical SMILES for 2-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]amino]-N-prop-2-enylbenzamide is C=CCNC(=O)c1ccccc1NC(=O)/C=C/c1ccc(OC(F)F)cc1OC(F)F.
What is the InChIKey of 2-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]amino]-N-prop-2-enylbenzamide?
The InChIKey is AZEDKSDHFMXWEU-CSKARUKUSA-N. The full InChI is InChI=1S/C21H18F4N2O4/c1-2-11-26-19(29)15-5-3-4-6-16(15)27-18(28)10-8-13-7-9-14(30-20(22)23)12-17(13)31-21(24)25/h2-10,12,20-21H,1,11H2,(H,26,29)(H,27,28)/b10-8+.
What are the key properties of 2-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]amino]-N-prop-2-enylbenzamide?
2-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]amino]-N-prop-2-enylbenzamide has a molecular weight of 438.38 g/mol, XLogP of 4.46, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]amino]-N-prop-2-enylbenzamide is sourced from PubChem (CID 34745108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).