(E)-2-bromo-1-[3-(dimethylamino)-4-methoxyphenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one

C21H22BrNO5 — CID 87978601

IUPAC(E)-2-bromo-1-[3-(dimethylamino)-4-methoxyphenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C(Br)=C\c2ccc3c(c2OC)OCCO3)cc1N(C)C
InChIInChI=1S/C21H22BrNO5/c1-23(2)16-12-13(5-7-17(16)25-3)19(24)15(22)11-14-6-8-18-21(20(14)26-4)28-10-9-27-18/h5-8,11-12H,9-10H2,1-4H3/b15-11+
InChIKeyDMHOOESAZKPKTK-RVDMUPIBSA-N
MW448.31 g/mol
LogP4.16
Rot. Bonds6

About (E)-2-bromo-1-[3-(dimethylamino)-4-methoxyphenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one

(E)-2-bromo-1-[3-(dimethylamino)-4-methoxyphenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one (PubChem CID 87978601) has the molecular formula C21H22BrNO5 and a molecular weight of 448.31 g/mol. Its IUPAC name is (E)-2-bromo-1-[3-(dimethylamino)-4-methoxyphenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-bromo-1-[3-(dimethylamino)-4-methoxyphenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
PubChem CID87978601
Molecular FormulaC21H22BrNO5
Molecular Weight448.31 g/mol
Exact Mass447.07
IUPAC Name(E)-2-bromo-1-[3-(dimethylamino)-4-methoxyphenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C(Br)=C\c2ccc3c(c2OC)OCCO3)cc1N(C)C
InChIInChI=1S/C21H22BrNO5/c1-23(2)16-12-13(5-7-17(16)25-3)19(24)15(22)11-14-6-8-18-21(20(14)26-4)28-10-9-27-18/h5-8,11-12H,9-10H2,1-4H3/b15-11+
InChIKeyDMHOOESAZKPKTK-RVDMUPIBSA-N
XLogP4.16
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.31
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-(dimethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 10759648
(Z)-2-bromo-3-[4-(dimethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 14256103
(E)-3-(4-morpholin-4-ylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 14763381
(Z)-2-bromo-3-[4-(dimethylamino)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 14763384
Butyrophenone, 4-(4-(o-methoxyphenyl)piperazinyl)-3',4',5'-trimethoxy-, dihydrochloride
CID 28745
Propiophenone, 3-(4-(o-methoxyphenyl)piperazinyl)-3',4',5'-trimethoxy-, hydrobromide
CID 204678
(E)-3-[3-(dimethylamino)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 14763377
2-[4-(Dimethylamino)-3-methoxyphenyl]-3-fluoro-7,8-dimethoxychromen-4-one
CID 67891923
(E)-3-(4-fluoro-2-morpholin-4-ylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 170605212
3-(3,4-dimethoxyphenyl)-9-(2-ethoxyphenyl)-9,10-dihydrochromeno[8,7-e][1,3]oxazin-4(8H)-one
CID 17594030
4-[4-(2-Methoxyphenyl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)butan-1-one
CID 28746
R-1230
CID 193016

Frequently Asked Questions

What is the IUPAC name of (E)-2-bromo-1-[3-(dimethylamino)-4-methoxyphenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one?
The IUPAC name of (E)-2-bromo-1-[3-(dimethylamino)-4-methoxyphenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one (CID 87978601) is (E)-2-bromo-1-[3-(dimethylamino)-4-methoxyphenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-2-bromo-1-[3-(dimethylamino)-4-methoxyphenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one?
The canonical SMILES for (E)-2-bromo-1-[3-(dimethylamino)-4-methoxyphenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one is COc1ccc(C(=O)/C(Br)=C\c2ccc3c(c2OC)OCCO3)cc1N(C)C.
What is the InChIKey of (E)-2-bromo-1-[3-(dimethylamino)-4-methoxyphenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one?
The InChIKey is DMHOOESAZKPKTK-RVDMUPIBSA-N. The full InChI is InChI=1S/C21H22BrNO5/c1-23(2)16-12-13(5-7-17(16)25-3)19(24)15(22)11-14-6-8-18-21(20(14)26-4)28-10-9-27-18/h5-8,11-12H,9-10H2,1-4H3/b15-11+.
What are the key properties of (E)-2-bromo-1-[3-(dimethylamino)-4-methoxyphenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one?
(E)-2-bromo-1-[3-(dimethylamino)-4-methoxyphenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one has a molecular weight of 448.31 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-bromo-1-[3-(dimethylamino)-4-methoxyphenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one is sourced from PubChem (CID 87978601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).