(E)-3-[2,4-bis(difluoromethoxy)phenyl]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]prop-2-en-1-one

C24H24F4N2O5 — CID 46612453

IUPAC(E)-3-[2,4-bis(difluoromethoxy)phenyl]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OC(F)F)cc1OC(F)F)N1CCN(Cc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C24H24F4N2O5/c25-23(26)34-18-4-2-17(20(14-18)35-24(27)28)3-6-22(31)30-9-7-29(8-10-30)15-16-1-5-19-21(13-16)33-12-11-32-19/h1-6,13-14,23-24H,7-12,15H2/b6-3+
InChIKeyUAOBBWXKVDTTQS-ZZXKWVIFSA-N
MW496.46 g/mol
LogP4.02
Rot. Bonds8

About (E)-3-[2,4-bis(difluoromethoxy)phenyl]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]prop-2-en-1-one

(E)-3-[2,4-bis(difluoromethoxy)phenyl]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 46612453) has the molecular formula C24H24F4N2O5 and a molecular weight of 496.46 g/mol. Its IUPAC name is (E)-3-[2,4-bis(difluoromethoxy)phenyl]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[2,4-bis(difluoromethoxy)phenyl]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID46612453
Molecular FormulaC24H24F4N2O5
Molecular Weight496.46 g/mol
Exact Mass496.16
IUPAC Name(E)-3-[2,4-bis(difluoromethoxy)phenyl]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OC(F)F)cc1OC(F)F)N1CCN(Cc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C24H24F4N2O5/c25-23(26)34-18-4-2-17(20(14-18)35-24(27)28)3-6-22(31)30-9-7-29(8-10-30)15-16-1-5-19-21(13-16)33-12-11-32-19/h1-6,13-14,23-24H,7-12,15H2/b6-3+
InChIKeyUAOBBWXKVDTTQS-ZZXKWVIFSA-N
XLogP4.02
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.46
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
CID 31362301
(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one
CID 37165794
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-1-(4-methoxypiperidin-1-yl)prop-2-en-1-one
CID 55483597
1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one
CID 71901749
(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-bromophenyl)prop-2-en-1-one
CID 1237612
4-(1,3-benzodioxol-5-ylmethyl)-N-[4-(difluoromethoxy)phenyl]piperazine-1-carbothioamide
CID 1190097
(Z)-3-[4-(difluoromethoxy)phenyl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 19329623
(E)-3-[2-(difluoromethoxy)phenyl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 43041534
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(difluoromethoxy)-3-ethoxyphenyl]methanone
CID 19293193
3-(5-chloro-2-methoxyphenyl)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 55914109
(E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
CID 26756579
[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(6-methoxy-2-methylquinolin-3-yl)methanone
CID 36939720

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,4-bis(difluoromethoxy)phenyl]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[2,4-bis(difluoromethoxy)phenyl]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]prop-2-en-1-one (CID 46612453) is (E)-3-[2,4-bis(difluoromethoxy)phenyl]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[2,4-bis(difluoromethoxy)phenyl]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[2,4-bis(difluoromethoxy)phenyl]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(OC(F)F)cc1OC(F)F)N1CCN(Cc2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of (E)-3-[2,4-bis(difluoromethoxy)phenyl]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is UAOBBWXKVDTTQS-ZZXKWVIFSA-N. The full InChI is InChI=1S/C24H24F4N2O5/c25-23(26)34-18-4-2-17(20(14-18)35-24(27)28)3-6-22(31)30-9-7-29(8-10-30)15-16-1-5-19-21(13-16)33-12-11-32-19/h1-6,13-14,23-24H,7-12,15H2/b6-3+.
What are the key properties of (E)-3-[2,4-bis(difluoromethoxy)phenyl]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 496.46 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2,4-bis(difluoromethoxy)phenyl]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 46612453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).