(E)-1-(4-aminophenyl)-3-[2,4-dimethoxy-5-(2-methylbut-3-en-2-yl)phenyl]prop-2-en-1-one

C22H25NO3 — CID 18178587

IUPAC(E)-1-(4-aminophenyl)-3-[2,4-dimethoxy-5-(2-methylbut-3-en-2-yl)phenyl]prop-2-en-1-one
SMILESC=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(N)cc2)c(OC)cc1OC
InChIInChI=1S/C22H25NO3/c1-6-22(2,3)18-13-16(20(25-4)14-21(18)26-5)9-12-19(24)15-7-10-17(23)11-8-15/h6-14H,1,23H2,2-5H3/b12-9+
InChIKeyYJDQEYJGOJNDAP-FMIVXFBMSA-N
MW351.45 g/mol
LogP4.65
Rot. Bonds7

About (E)-1-(4-aminophenyl)-3-[2,4-dimethoxy-5-(2-methylbut-3-en-2-yl)phenyl]prop-2-en-1-one

(E)-1-(4-aminophenyl)-3-[2,4-dimethoxy-5-(2-methylbut-3-en-2-yl)phenyl]prop-2-en-1-one (PubChem CID 18178587) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is (E)-1-(4-aminophenyl)-3-[2,4-dimethoxy-5-(2-methylbut-3-en-2-yl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-aminophenyl)-3-[2,4-dimethoxy-5-(2-methylbut-3-en-2-yl)phenyl]prop-2-en-1-one
PubChem CID18178587
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name(E)-1-(4-aminophenyl)-3-[2,4-dimethoxy-5-(2-methylbut-3-en-2-yl)phenyl]prop-2-en-1-one
SMILESC=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(N)cc2)c(OC)cc1OC
InChIInChI=1S/C22H25NO3/c1-6-22(2,3)18-13-16(20(25-4)14-21(18)26-5)9-12-19(24)15-7-10-17(23)11-8-15/h6-14H,1,23H2,2-5H3/b12-9+
InChIKeyYJDQEYJGOJNDAP-FMIVXFBMSA-N
XLogP4.65
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2,4-dimethoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 11199403
1-(4-aminophenyl)-3-[5-(2-methylbut-3-en-2-yl)-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one
CID 54078864
(E)-1-(4-aminophenyl)-3-(2,4-dimethoxy-5-methylphenyl)prop-2-en-1-one
CID 18179134
[5-methoxy-4-[(E)-3-[4-(methoxymethoxy)phenyl]-3-oxoprop-1-enyl]-2-(2-methylbut-3-en-2-yl)phenyl] acetate
CID 18178818
(E)-1-(4-hydroxyphenyl)-3-[5-(2-methylbut-3-en-2-yl)-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one
CID 18178853
(E)-1-[4-(methylamino)phenyl]-3-[5-(2-methylbut-3-en-2-yl)-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one
CID 18179082
(E)-3-[3,4-dihydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 38360783
(E)-3-[2,4-dibutoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one
CID 18179154
1-(4-aminophenyl)-3-(5-tert-butyl-4-hydroxy-2-propan-2-yloxyphenyl)prop-2-en-1-one
CID 54444450
(E)-1-(4-prop-2-enoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 59084049
[4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-methoxy-5-prop-2-enylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 18178581
(E)-1-(4-aminophenyl)-3-(5-tert-butyl-4-hydroxy-2-propoxyphenyl)prop-2-en-1-one
CID 18179158

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-aminophenyl)-3-[2,4-dimethoxy-5-(2-methylbut-3-en-2-yl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-aminophenyl)-3-[2,4-dimethoxy-5-(2-methylbut-3-en-2-yl)phenyl]prop-2-en-1-one (CID 18178587) is (E)-1-(4-aminophenyl)-3-[2,4-dimethoxy-5-(2-methylbut-3-en-2-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-aminophenyl)-3-[2,4-dimethoxy-5-(2-methylbut-3-en-2-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-aminophenyl)-3-[2,4-dimethoxy-5-(2-methylbut-3-en-2-yl)phenyl]prop-2-en-1-one is C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(N)cc2)c(OC)cc1OC.
What is the InChIKey of (E)-1-(4-aminophenyl)-3-[2,4-dimethoxy-5-(2-methylbut-3-en-2-yl)phenyl]prop-2-en-1-one?
The InChIKey is YJDQEYJGOJNDAP-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H25NO3/c1-6-22(2,3)18-13-16(20(25-4)14-21(18)26-5)9-12-19(24)15-7-10-17(23)11-8-15/h6-14H,1,23H2,2-5H3/b12-9+.
What are the key properties of (E)-1-(4-aminophenyl)-3-[2,4-dimethoxy-5-(2-methylbut-3-en-2-yl)phenyl]prop-2-en-1-one?
(E)-1-(4-aminophenyl)-3-[2,4-dimethoxy-5-(2-methylbut-3-en-2-yl)phenyl]prop-2-en-1-one has a molecular weight of 351.45 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-aminophenyl)-3-[2,4-dimethoxy-5-(2-methylbut-3-en-2-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 18178587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).