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

C27H28N2O5 — CID 154161434

IUPAC1-(3-amino-4-methoxyphenyl)-3-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
SMILESCOc1ccc(C(=O)C=CNc2cccc(C=Cc3cc(OC)c(OC)c(OC)c3)c2)cc1N
InChIInChI=1S/C27H28N2O5/c1-31-24-11-10-20(17-22(24)28)23(30)12-13-29-21-7-5-6-18(14-21)8-9-19-15-25(32-2)27(34-4)26(16-19)33-3/h5-17,29H,28H2,1-4H3
InChIKeyWZPOCQIEGBVCMD-UHFFFAOYSA-N
MW460.53 g/mol
LogP5.28
Rot. Bonds10

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

1-(3-amino-4-methoxyphenyl)-3-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one (PubChem CID 154161434) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is 1-(3-amino-4-methoxyphenyl)-3-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-amino-4-methoxyphenyl)-3-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
PubChem CID154161434
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name1-(3-amino-4-methoxyphenyl)-3-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
SMILESCOc1ccc(C(=O)C=CNc2cccc(C=Cc3cc(OC)c(OC)c(OC)c3)c2)cc1N
InChIInChI=1S/C27H28N2O5/c1-31-24-11-10-20(17-22(24)28)23(30)12-13-29-21-7-5-6-18(14-21)8-9-19-15-25(32-2)27(34-4)26(16-19)33-3/h5-17,29H,28H2,1-4H3
InChIKeyWZPOCQIEGBVCMD-UHFFFAOYSA-N
XLogP5.28
TPSA92.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-methoxyphenyl)-3-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one?
The IUPAC name of 1-(3-amino-4-methoxyphenyl)-3-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one (CID 154161434) is 1-(3-amino-4-methoxyphenyl)-3-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one.
What is the SMILES notation for 1-(3-amino-4-methoxyphenyl)-3-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one?
The canonical SMILES for 1-(3-amino-4-methoxyphenyl)-3-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one is COc1ccc(C(=O)C=CNc2cccc(C=Cc3cc(OC)c(OC)c(OC)c3)c2)cc1N.
What is the InChIKey of 1-(3-amino-4-methoxyphenyl)-3-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one?
The InChIKey is WZPOCQIEGBVCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-31-24-11-10-20(17-22(24)28)23(30)12-13-29-21-7-5-6-18(14-21)8-9-19-15-25(32-2)27(34-4)26(16-19)33-3/h5-17,29H,28H2,1-4H3.
What are the key properties of 1-(3-amino-4-methoxyphenyl)-3-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one?
1-(3-amino-4-methoxyphenyl)-3-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one has a molecular weight of 460.53 g/mol, XLogP of 5.28, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-methoxyphenyl)-3-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one is sourced from PubChem (CID 154161434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).