(E)-1-[4-amino-3-(3,4-dimethoxyphenyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C26H27NO6 — CID 57399694

IUPAC(E)-1-[4-amino-3-(3,4-dimethoxyphenyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(-c2cc(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)ccc2N)cc1OC
InChIInChI=1S/C26H27NO6/c1-29-22-11-8-17(15-23(22)30-2)19-14-18(7-9-20(19)27)21(28)10-6-16-12-24(31-3)26(33-5)25(13-16)32-4/h6-15H,27H2,1-5H3/b10-6+
InChIKeyRUARNOMTHBPSMP-UXBLZVDNSA-N
MW449.50 g/mol
LogP4.87
Rot. Bonds9

About (E)-1-[4-amino-3-(3,4-dimethoxyphenyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-1-[4-amino-3-(3,4-dimethoxyphenyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 57399694) has the molecular formula C26H27NO6 and a molecular weight of 449.50 g/mol. Its IUPAC name is (E)-1-[4-amino-3-(3,4-dimethoxyphenyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-amino-3-(3,4-dimethoxyphenyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID57399694
Molecular FormulaC26H27NO6
Molecular Weight449.50 g/mol
Exact Mass449.18
IUPAC Name(E)-1-[4-amino-3-(3,4-dimethoxyphenyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(-c2cc(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)ccc2N)cc1OC
InChIInChI=1S/C26H27NO6/c1-29-22-11-8-17(15-23(22)30-2)19-14-18(7-9-20(19)27)21(28)10-6-16-12-24(31-3)26(33-5)25(13-16)32-4/h6-15H,27H2,1-5H3/b10-6+
InChIKeyRUARNOMTHBPSMP-UXBLZVDNSA-N
XLogP4.87
TPSA89.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
(E)-1-(4-methoxy-3-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10712323
(E)-1-(4-tert-butylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 7515639
(E)-1-(3,4-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 7947772
(E)-1-(2-aminophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 12701089
3-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 4811069
(Z)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92997690
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 7947778
[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]boronic acid
CID 87055749
1-(3-amino-4-methoxyphenyl)-3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 154157650
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 6218970
3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 3980689

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-amino-3-(3,4-dimethoxyphenyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-amino-3-(3,4-dimethoxyphenyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 57399694) is (E)-1-[4-amino-3-(3,4-dimethoxyphenyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-amino-3-(3,4-dimethoxyphenyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-amino-3-(3,4-dimethoxyphenyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1ccc(-c2cc(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)ccc2N)cc1OC.
What is the InChIKey of (E)-1-[4-amino-3-(3,4-dimethoxyphenyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is RUARNOMTHBPSMP-UXBLZVDNSA-N. The full InChI is InChI=1S/C26H27NO6/c1-29-22-11-8-17(15-23(22)30-2)19-14-18(7-9-20(19)27)21(28)10-6-16-12-24(31-3)26(33-5)25(13-16)32-4/h6-15H,27H2,1-5H3/b10-6+.
What are the key properties of (E)-1-[4-amino-3-(3,4-dimethoxyphenyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-1-[4-amino-3-(3,4-dimethoxyphenyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 449.50 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-amino-3-(3,4-dimethoxyphenyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 57399694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).