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

C26H25NO5 — CID 154251055

IUPAC1-(4-hydroxyphenyl)-3-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
SMILESCOc1cc(C=Cc2ccc(NC=CC(=O)c3ccc(O)cc3)cc2)cc(OC)c1OC
InChIInChI=1S/C26H25NO5/c1-30-24-16-19(17-25(31-2)26(24)32-3)5-4-18-6-10-21(11-7-18)27-15-14-23(29)20-8-12-22(28)13-9-20/h4-17,27-28H,1-3H3
InChIKeyASFLPKPRBSUKAQ-UHFFFAOYSA-N
MW431.49 g/mol
LogP5.40
Rot. Bonds9

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

1-(4-hydroxyphenyl)-3-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one (PubChem CID 154251055) has the molecular formula C26H25NO5 and a molecular weight of 431.49 g/mol. Its IUPAC name is 1-(4-hydroxyphenyl)-3-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-hydroxyphenyl)-3-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
PubChem CID154251055
Molecular FormulaC26H25NO5
Molecular Weight431.49 g/mol
Exact Mass431.17
IUPAC Name1-(4-hydroxyphenyl)-3-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
SMILESCOc1cc(C=Cc2ccc(NC=CC(=O)c3ccc(O)cc3)cc2)cc(OC)c1OC
InChIInChI=1S/C26H25NO5/c1-30-24-16-19(17-25(31-2)26(24)32-3)5-4-18-6-10-21(11-7-18)27-15-14-23(29)20-8-12-22(28)13-9-20/h4-17,27-28H,1-3H3
InChIKeyASFLPKPRBSUKAQ-UHFFFAOYSA-N
XLogP5.40
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.49
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-1-(4-methylphenyl)-3-[4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 134378165
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-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 118495604
1-phenyl-3-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 154121936
(Z)-1-(3-hydroxy-4-methoxyphenyl)-3-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 140697991
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
(Z)-3-[2-hydroxy-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylprop-2-en-1-one
CID 118495376
3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylprop-2-en-1-one
CID 154196778
3-(4-iodoanilino)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 988320
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 6214893
1-(3-fluoro-4-methoxyphenyl)-3-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 154345209
1-(3-amino-4-methoxyphenyl)-3-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 154161434

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxyphenyl)-3-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one?
The IUPAC name of 1-(4-hydroxyphenyl)-3-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one (CID 154251055) is 1-(4-hydroxyphenyl)-3-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one.
What is the SMILES notation for 1-(4-hydroxyphenyl)-3-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one?
The canonical SMILES for 1-(4-hydroxyphenyl)-3-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one is COc1cc(C=Cc2ccc(NC=CC(=O)c3ccc(O)cc3)cc2)cc(OC)c1OC.
What is the InChIKey of 1-(4-hydroxyphenyl)-3-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one?
The InChIKey is ASFLPKPRBSUKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO5/c1-30-24-16-19(17-25(31-2)26(24)32-3)5-4-18-6-10-21(11-7-18)27-15-14-23(29)20-8-12-22(28)13-9-20/h4-17,27-28H,1-3H3.
What are the key properties of 1-(4-hydroxyphenyl)-3-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one?
1-(4-hydroxyphenyl)-3-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one has a molecular weight of 431.49 g/mol, XLogP of 5.40, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxyphenyl)-3-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one is sourced from PubChem (CID 154251055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).