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

C28H30N2O6 — CID 154157650

IUPAC1-(3-amino-4-methoxyphenyl)-3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
SMILESCOc1ccc(C(=O)C=CNc2cc(C=Cc3cc(OC)c(OC)c(OC)c3)ccc2OC)cc1N
InChIInChI=1S/C28H30N2O6/c1-32-24-11-9-20(17-21(24)29)23(31)12-13-30-22-14-18(8-10-25(22)33-2)6-7-19-15-26(34-3)28(36-5)27(16-19)35-4/h6-17,30H,29H2,1-5H3
InChIKeyUHFBTSFSPZNJQJ-UHFFFAOYSA-N
MW490.56 g/mol
LogP5.29
Rot. Bonds11

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

1-(3-amino-4-methoxyphenyl)-3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one (PubChem CID 154157650) has the molecular formula C28H30N2O6 and a molecular weight of 490.56 g/mol. Its IUPAC name is 1-(3-amino-4-methoxyphenyl)-3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-amino-4-methoxyphenyl)-3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
PubChem CID154157650
Molecular FormulaC28H30N2O6
Molecular Weight490.56 g/mol
Exact Mass490.21
IUPAC Name1-(3-amino-4-methoxyphenyl)-3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
SMILESCOc1ccc(C(=O)C=CNc2cc(C=Cc3cc(OC)c(OC)c(OC)c3)ccc2OC)cc1N
InChIInChI=1S/C28H30N2O6/c1-32-24-11-9-20(17-21(24)29)23(31)12-13-30-22-14-18(8-10-25(22)33-2)6-7-19-15-26(34-3)28(36-5)27(16-19)35-4/h6-17,30H,29H2,1-5H3
InChIKeyUHFBTSFSPZNJQJ-UHFFFAOYSA-N
XLogP5.29
TPSA101.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylprop-2-en-1-one
CID 154196778
1-(3-amino-4-methoxyphenyl)-3-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 154161434
(Z)-1-(3-amino-4-methoxyphenyl)-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 118495306
(Z)-1-(3-amino-4-methoxyphenyl)-3-[2-hydroxy-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 118500949
(Z)-1-(2-aminophenyl)-3-[2,3-dimethoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 118495394
(Z)-1-(4-aminophenyl)-3-[4,5-dimethoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 118495020
(Z)-1-(2-aminophenyl)-3-[3-chloro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 118495694
2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
CID 53415045
3-[3-bromo-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 154362756
(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
3-[3-chloro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-methoxy-3-nitrophenyl)prop-2-en-1-one
CID 154182907
(Z)-1-(3-hydroxy-4-methoxyphenyl)-3-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 140697991

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-methoxyphenyl)-3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one?
The IUPAC name of 1-(3-amino-4-methoxyphenyl)-3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one (CID 154157650) is 1-(3-amino-4-methoxyphenyl)-3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one.
What is the SMILES notation for 1-(3-amino-4-methoxyphenyl)-3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one?
The canonical SMILES for 1-(3-amino-4-methoxyphenyl)-3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one is COc1ccc(C(=O)C=CNc2cc(C=Cc3cc(OC)c(OC)c(OC)c3)ccc2OC)cc1N.
What is the InChIKey of 1-(3-amino-4-methoxyphenyl)-3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one?
The InChIKey is UHFBTSFSPZNJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O6/c1-32-24-11-9-20(17-21(24)29)23(31)12-13-30-22-14-18(8-10-25(22)33-2)6-7-19-15-26(34-3)28(36-5)27(16-19)35-4/h6-17,30H,29H2,1-5H3.
What are the key properties of 1-(3-amino-4-methoxyphenyl)-3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one?
1-(3-amino-4-methoxyphenyl)-3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one has a molecular weight of 490.56 g/mol, XLogP of 5.29, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-methoxyphenyl)-3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one is sourced from PubChem (CID 154157650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).