3-[3-bromo-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-hydroxyphenyl)prop-2-en-1-one

C27H26BrNO6 — CID 154362756

IUPAC3-[3-bromo-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-hydroxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C=Cc2cc(Br)c(OC)c(NC=CC(=O)c3ccc(O)cc3)c2)cc(OC)c1OC
InChIInChI=1S/C27H26BrNO6/c1-32-24-15-18(16-25(33-2)27(24)35-4)6-5-17-13-21(28)26(34-3)22(14-17)29-12-11-23(31)19-7-9-20(30)10-8-19/h5-16,29-30H,1-4H3
InChIKeyCYLIHOJTMOZCRZ-UHFFFAOYSA-N
MW540.41 g/mol
LogP6.17
Rot. Bonds10

About 3-[3-bromo-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-hydroxyphenyl)prop-2-en-1-one

3-[3-bromo-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 154362756) has the molecular formula C27H26BrNO6 and a molecular weight of 540.41 g/mol. Its IUPAC name is 3-[3-bromo-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[3-bromo-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID154362756
Molecular FormulaC27H26BrNO6
Molecular Weight540.41 g/mol
Exact Mass539.09
IUPAC Name3-[3-bromo-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-hydroxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C=Cc2cc(Br)c(OC)c(NC=CC(=O)c3ccc(O)cc3)c2)cc(OC)c1OC
InChIInChI=1S/C27H26BrNO6/c1-32-24-15-18(16-25(33-2)27(24)35-4)6-5-17-13-21(28)26(34-3)22(14-17)29-12-11-23(31)19-7-9-20(30)10-8-19/h5-16,29-30H,1-4H3
InChIKeyCYLIHOJTMOZCRZ-UHFFFAOYSA-N
XLogP6.17
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.41
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[3-bromo-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(2-bromo-3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 118495361
1-(4-hydroxyphenyl)-3-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 154251055
(Z)-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 118495604
(Z)-3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-methylphenyl)prop-2-en-1-one
CID 118506959
(Z)-3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylprop-2-en-1-one
CID 140697976
3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylprop-2-en-1-one
CID 154189228
3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylprop-2-en-1-one
CID 154196778
(Z)-3-[3-bromo-2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(1-methylindol-3-yl)prop-2-en-1-one
CID 118495460
carbanide;(Z)-1-(3-hydroxybenzene-4-id-1-yl)-3-[3-hydroxy-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one;uranium(2+)
CID 163792781
3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 154201716
(Z)-1-(4-aminophenyl)-3-[4,5-dimethoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 118495020
1-(3-amino-4-methoxyphenyl)-3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 154157650

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-[3-bromo-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-hydroxyphenyl)prop-2-en-1-one (CID 154362756) is 3-[3-bromo-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-[3-bromo-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-[3-bromo-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-hydroxyphenyl)prop-2-en-1-one is COc1cc(C=Cc2cc(Br)c(OC)c(NC=CC(=O)c3ccc(O)cc3)c2)cc(OC)c1OC.
What is the InChIKey of 3-[3-bromo-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is CYLIHOJTMOZCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrNO6/c1-32-24-15-18(16-25(33-2)27(24)35-4)6-5-17-13-21(28)26(34-3)22(14-17)29-12-11-23(31)19-7-9-20(30)10-8-19/h5-16,29-30H,1-4H3.
What are the key properties of 3-[3-bromo-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-hydroxyphenyl)prop-2-en-1-one?
3-[3-bromo-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 540.41 g/mol, XLogP of 6.17, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 154362756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).