2-bromo-1-[3-(dimethylamino)-4-methoxyphenyl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one

C21H24BrNO5 — CID 91265827

IUPAC2-bromo-1-[3-(dimethylamino)-4-methoxyphenyl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)C(Br)=Cc2ccc(OC)c(OC)c2OC)cc1N(C)C
InChIInChI=1S/C21H24BrNO5/c1-23(2)16-12-13(7-9-17(16)25-3)19(24)15(22)11-14-8-10-18(26-4)21(28-6)20(14)27-5/h7-12H,1-6H3
InChIKeyYZHGBIBGIGCSFT-UHFFFAOYSA-N
MW450.33 g/mol
LogP4.41
Rot. Bonds8

About 2-bromo-1-[3-(dimethylamino)-4-methoxyphenyl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one

2-bromo-1-[3-(dimethylamino)-4-methoxyphenyl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 91265827) has the molecular formula C21H24BrNO5 and a molecular weight of 450.33 g/mol. Its IUPAC name is 2-bromo-1-[3-(dimethylamino)-4-methoxyphenyl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name2-bromo-1-[3-(dimethylamino)-4-methoxyphenyl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
PubChem CID91265827
Molecular FormulaC21H24BrNO5
Molecular Weight450.33 g/mol
Exact Mass449.08
IUPAC Name2-bromo-1-[3-(dimethylamino)-4-methoxyphenyl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)C(Br)=Cc2ccc(OC)c(OC)c2OC)cc1N(C)C
InChIInChI=1S/C21H24BrNO5/c1-23(2)16-12-13(7-9-17(16)25-3)19(24)15(22)11-14-8-10-18(26-4)21(28-6)20(14)27-5/h7-12H,1-6H3
InChIKeyYZHGBIBGIGCSFT-UHFFFAOYSA-N
XLogP4.41
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.33
LogP ≤ 54.41
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)-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
1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 91497538
1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(4-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 91314321
(E)-2-bromo-1-[3-(dimethylamino)-4-methoxyphenyl]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 87978749
1-[3-amino-4-(dimethylamino)phenyl]-2-methyl-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one
CID 91423336
2-bromo-3-[3-(dimethylamino)-4-ethoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 173208501
3-(dimethylamino)-4-methoxybenzoic acid;hydrochloride
CID 53429691
3-methyl-4-(2,3,4-trimethoxyphenyl)but-3-en-2-one
CID 73015707
3-[3-(dimethylamino)-4-methoxyphenyl]-2-methyl-1-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one
CID 173208806
1-[4-amino-3-(dimethylamino)phenyl]-3-methyl-2-[(2,3,4,5-tetramethoxyphenyl)methylidene]butan-1-one
CID 91124138
2-chloro-3-[3-(dimethylamino)-4-methoxyphenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 173226549
methyl 2-methyl-3-(2,3,4-trimethoxyphenyl)prop-2-enoate
CID 73071521

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[3-(dimethylamino)-4-methoxyphenyl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 2-bromo-1-[3-(dimethylamino)-4-methoxyphenyl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one (CID 91265827) is 2-bromo-1-[3-(dimethylamino)-4-methoxyphenyl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 2-bromo-1-[3-(dimethylamino)-4-methoxyphenyl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 2-bromo-1-[3-(dimethylamino)-4-methoxyphenyl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)C(Br)=Cc2ccc(OC)c(OC)c2OC)cc1N(C)C.
What is the InChIKey of 2-bromo-1-[3-(dimethylamino)-4-methoxyphenyl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is YZHGBIBGIGCSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO5/c1-23(2)16-12-13(7-9-17(16)25-3)19(24)15(22)11-14-8-10-18(26-4)21(28-6)20(14)27-5/h7-12H,1-6H3.
What are the key properties of 2-bromo-1-[3-(dimethylamino)-4-methoxyphenyl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
2-bromo-1-[3-(dimethylamino)-4-methoxyphenyl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 450.33 g/mol, XLogP of 4.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[3-(dimethylamino)-4-methoxyphenyl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 91265827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).