2-bromo-3-[3-(dimethylamino)-4-ethoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C22H26BrNO5 — CID 173208501

IUPAC2-bromo-3-[3-(dimethylamino)-4-ethoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(C=C(Br)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1N(C)C
InChIInChI=1S/C22H26BrNO5/c1-7-29-18-9-8-14(11-17(18)24(2)3)10-16(23)21(25)15-12-19(26-4)22(28-6)20(13-15)27-5/h8-13H,7H2,1-6H3
InChIKeyDFBQKSKHWNDIQS-UHFFFAOYSA-N
MW464.36 g/mol
LogP4.80
Rot. Bonds9

About 2-bromo-3-[3-(dimethylamino)-4-ethoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

2-bromo-3-[3-(dimethylamino)-4-ethoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 173208501) has the molecular formula C22H26BrNO5 and a molecular weight of 464.36 g/mol. Its IUPAC name is 2-bromo-3-[3-(dimethylamino)-4-ethoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name2-bromo-3-[3-(dimethylamino)-4-ethoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID173208501
Molecular FormulaC22H26BrNO5
Molecular Weight464.36 g/mol
Exact Mass463.10
IUPAC Name2-bromo-3-[3-(dimethylamino)-4-ethoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(C=C(Br)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1N(C)C
InChIInChI=1S/C22H26BrNO5/c1-7-29-18-9-8-14(11-17(18)24(2)3)10-16(23)21(25)15-12-19(26-4)22(28-6)20(13-15)27-5/h8-13H,7H2,1-6H3
InChIKeyDFBQKSKHWNDIQS-UHFFFAOYSA-N
XLogP4.80
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.36
LogP ≤ 54.80
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

2-bromo-3-[4-(dimethylamino)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 72739034
2-chloro-3-[3-(dimethylamino)-4-ethoxyphenyl]-1-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 173226487
3-[3-(dimethylamino)-4-methoxyphenyl]-2-methyl-1-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one
CID 173208806
2-bromo-1-[3-(dimethylamino)-4-methoxyphenyl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 91265827
3-(4-ethoxy-3-hydroxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 175352669
(Z)-2-chloro-3-[4-(dimethylamino)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 14256100
2-chloro-3-[3-(dimethylamino)-4-methoxyphenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 173226549
(E)-2-bromo-1-[3-(dimethylamino)-4-methoxyphenyl]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 87978749
3-(3-hydroxy-4-methoxyphenyl)-2-(4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 52941734
(2E)-2-[[4-(diethylamino)phenyl]methylidene]-1-(3,4,5-trimethoxyphenyl)butan-1-one
CID 70146964
(E)-2-chloro-1-[3-(dimethylamino)-4-ethoxyphenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one
CID 87978465
1,2-bis(3-ethoxy-4-methoxyphenyl)ethane-1,2-dione
CID 126457801

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-[3-(dimethylamino)-4-ethoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 2-bromo-3-[3-(dimethylamino)-4-ethoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 173208501) is 2-bromo-3-[3-(dimethylamino)-4-ethoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 2-bromo-3-[3-(dimethylamino)-4-ethoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 2-bromo-3-[3-(dimethylamino)-4-ethoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is CCOc1ccc(C=C(Br)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1N(C)C.
What is the InChIKey of 2-bromo-3-[3-(dimethylamino)-4-ethoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is DFBQKSKHWNDIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrNO5/c1-7-29-18-9-8-14(11-17(18)24(2)3)10-16(23)21(25)15-12-19(26-4)22(28-6)20(13-15)27-5/h8-13H,7H2,1-6H3.
What are the key properties of 2-bromo-3-[3-(dimethylamino)-4-ethoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
2-bromo-3-[3-(dimethylamino)-4-ethoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 464.36 g/mol, XLogP of 4.80, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-[3-(dimethylamino)-4-ethoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 173208501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).