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

C18H13BrF4N2O4 — CID 30856096

IUPACN'-[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]-2-bromobenzohydrazide
SMILESO=C(/C=C/c1ccc(OC(F)F)cc1OC(F)F)NNC(=O)c1ccccc1Br
InChIInChI=1S/C18H13BrF4N2O4/c19-13-4-2-1-3-12(13)16(27)25-24-15(26)8-6-10-5-7-11(28-17(20)21)9-14(10)29-18(22)23/h1-9,17-18H,(H,24,26)(H,25,27)/b8-6+
InChIKeyFFIPNYLLEQFHFR-SOFGYWHQSA-N
MW477.21 g/mol
LogP4.13
Rot. Bonds7

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

N'-[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]-2-bromobenzohydrazide (PubChem CID 30856096) has the molecular formula C18H13BrF4N2O4 and a molecular weight of 477.21 g/mol. Its IUPAC name is N'-[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]-2-bromobenzohydrazide.

Molecular Properties

Compound NameN'-[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]-2-bromobenzohydrazide
PubChem CID30856096
Molecular FormulaC18H13BrF4N2O4
Molecular Weight477.21 g/mol
Exact Mass476.00
IUPAC NameN'-[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]-2-bromobenzohydrazide
SMILESO=C(/C=C/c1ccc(OC(F)F)cc1OC(F)F)NNC(=O)c1ccccc1Br
InChIInChI=1S/C18H13BrF4N2O4/c19-13-4-2-1-3-12(13)16(27)25-24-15(26)8-6-10-5-7-11(28-17(20)21)9-14(10)29-18(22)23/h1-9,17-18H,(H,24,26)(H,25,27)/b8-6+
InChIKeyFFIPNYLLEQFHFR-SOFGYWHQSA-N
XLogP4.13
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.21
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]-4-bromo-1-methylpyrrole-2-carbohydrazide
CID 27037215
2-bromo-N'-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]benzohydrazide
CID 9340094
2-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]amino]-N-prop-2-enylbenzamide
CID 34745108
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[(2-methylphenyl)methyl]prop-2-enamide
CID 9105021
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[cyano-(2-fluorophenyl)methyl]prop-2-enamide
CID 56572122
2-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]amino]propanamide
CID 134045681
4-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]amino]benzamide
CID 8571908
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[2-(dimethylamino)-2-oxoethyl]prop-2-enamide
CID 9480899
N'-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]-3,4-dimethoxybenzohydrazide
CID 26025403
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-(4,5-dimethoxy-2-methylphenyl)prop-2-enamide
CID 30847487
2-bromo-N-[[4-(difluoromethoxy)phenyl]methyl]benzamide
CID 42006664
2,4-bis(difluoromethoxy)benzaldehyde
CID 4218025

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]-2-bromobenzohydrazide?
The IUPAC name of N'-[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]-2-bromobenzohydrazide (CID 30856096) is N'-[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]-2-bromobenzohydrazide.
What is the SMILES notation for N'-[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]-2-bromobenzohydrazide?
The canonical SMILES for N'-[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]-2-bromobenzohydrazide is O=C(/C=C/c1ccc(OC(F)F)cc1OC(F)F)NNC(=O)c1ccccc1Br.
What is the InChIKey of N'-[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]-2-bromobenzohydrazide?
The InChIKey is FFIPNYLLEQFHFR-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H13BrF4N2O4/c19-13-4-2-1-3-12(13)16(27)25-24-15(26)8-6-10-5-7-11(28-17(20)21)9-14(10)29-18(22)23/h1-9,17-18H,(H,24,26)(H,25,27)/b8-6+.
What are the key properties of N'-[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]-2-bromobenzohydrazide?
N'-[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]-2-bromobenzohydrazide has a molecular weight of 477.21 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]-2-bromobenzohydrazide is sourced from PubChem (CID 30856096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).