(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

C27H35NO3 — CID 18179082

IUPAC(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
SMILESC=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(NC)cc2)c(OC(C)C)cc1OC(C)C
InChIInChI=1S/C27H35NO3/c1-9-27(6,7)23-16-21(25(30-18(2)3)17-26(23)31-19(4)5)12-15-24(29)20-10-13-22(28-8)14-11-20/h9-19,28H,1H2,2-8H3/b15-12+
InChIKeyLPYUBTSAGLBUHF-NTCAYCPXSA-N
MW421.58 g/mol
LogP6.66
Rot. Bonds10

About (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

(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 (PubChem CID 18179082) has the molecular formula C27H35NO3 and a molecular weight of 421.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID18179082
Molecular FormulaC27H35NO3
Molecular Weight421.58 g/mol
Exact Mass421.26
IUPAC Name(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
SMILESC=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(NC)cc2)c(OC(C)C)cc1OC(C)C
InChIInChI=1S/C27H35NO3/c1-9-27(6,7)23-16-21(25(30-18(2)3)17-26(23)31-19(4)5)12-15-24(29)20-10-13-22(28-8)14-11-20/h9-19,28H,1H2,2-8H3/b15-12+
InChIKeyLPYUBTSAGLBUHF-NTCAYCPXSA-N
XLogP6.66
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.58
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-(6-methoxybenzofuran-2-yl)vinyl)-N-methylbenzenamine
CID 44548514
(E)-3-[4-(dimethylamino)phenyl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one
CID 66573539
(E)-3-[4-(diethylamino)phenyl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one
CID 66573542
(2,4-Dimethoxyphenyl)[4-(dimethylamino)phenyl]methanone
CID 3243415
2-bromo-N-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-enamide
CID 44592479
(E)-3-[4-(diethylamino)phenyl]-1-(5-ethoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one
CID 72205143
(E)-3-(4-hydroxy-2-methoxy-5-prop-2-enylphenyl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 141746831
(E)-1-[4-[bis(prop-2-enyl)amino]phenyl]-3-(4-hydroxy-2-methoxy-5-prop-2-enylphenyl)prop-2-en-1-one
CID 141746834
(E)-1-[3-(dimethylamino)phenyl]-3-(4-hydroxy-2-propan-2-yloxy-5-prop-2-enylphenyl)prop-2-en-1-one
CID 141746842
(E)-1-[4-(dimethylamino)phenyl]-3-(4-hydroxy-2-methoxy-5-prop-2-enylphenyl)prop-2-en-1-one
CID 141746846
8-methyl-7-{2-oxo-2-[4-(1-pyrrolidinyl)phenyl]ethoxy}-4-propyl-2H-chromen-2-one
CID 2205601
(E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[4-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one
CID 11786490

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(NC)cc2)c(OC(C)C)cc1OC(C)C.
What is the InChIKey of (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?
The InChIKey is LPYUBTSAGLBUHF-NTCAYCPXSA-N. The full InChI is InChI=1S/C27H35NO3/c1-9-27(6,7)23-16-21(25(30-18(2)3)17-26(23)31-19(4)5)12-15-24(29)20-10-13-22(28-8)14-11-20/h9-19,28H,1H2,2-8H3/b15-12+.
What are the key properties of (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?
(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 has a molecular weight of 421.58 g/mol, XLogP of 6.66, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 18179082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).