(E)-3-[2-ethoxy-6-hydroxy-3,5-di(propan-2-yl)phenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one

C24H31NO3 — CID 18178172

IUPAC(E)-3-[2-ethoxy-6-hydroxy-3,5-di(propan-2-yl)phenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one
SMILESCCOc1c(C(C)C)cc(C(C)C)c(O)c1/C=C/C(=O)c1ccc(NC)cc1
InChIInChI=1S/C24H31NO3/c1-7-28-24-19(23(27)20(15(2)3)14-21(24)16(4)5)12-13-22(26)17-8-10-18(25-6)11-9-17/h8-16,25,27H,7H2,1-6H3/b13-12+
InChIKeyWTBWDFKHAXNAJF-OUKQBFOZSA-N
MW381.52 g/mol
LogP5.98
Rot. Bonds8

About (E)-3-[2-ethoxy-6-hydroxy-3,5-di(propan-2-yl)phenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one

(E)-3-[2-ethoxy-6-hydroxy-3,5-di(propan-2-yl)phenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one (PubChem CID 18178172) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is (E)-3-[2-ethoxy-6-hydroxy-3,5-di(propan-2-yl)phenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[2-ethoxy-6-hydroxy-3,5-di(propan-2-yl)phenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one
PubChem CID18178172
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Name(E)-3-[2-ethoxy-6-hydroxy-3,5-di(propan-2-yl)phenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one
SMILESCCOc1c(C(C)C)cc(C(C)C)c(O)c1/C=C/C(=O)c1ccc(NC)cc1
InChIInChI=1S/C24H31NO3/c1-7-28-24-19(23(27)20(15(2)3)14-21(24)16(4)5)12-13-22(26)17-8-10-18(25-6)11-9-17/h8-16,25,27H,7H2,1-6H3/b13-12+
InChIKeyWTBWDFKHAXNAJF-OUKQBFOZSA-N
XLogP5.98
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-aminophenyl)-3-[2-ethoxy-6-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-en-1-one
CID 18178450
(E)-3-(2-ethoxy-4-hydroxy-5-propan-2-ylphenyl)-1-[4-(methylamino)phenyl]prop-2-en-1-one
CID 18178751
(E)-3-(2-ethoxy-3,5-diethyl-6-hydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 18178675
(E)-3-[2-ethoxy-6-hydroxy-3,5-bis(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 18179110
(E)-3-(2,4-diethoxy-5-prop-2-enylphenyl)-1-[4-(methylamino)phenyl]prop-2-en-1-one
CID 18178286
1-[4-(methylamino)phenyl]-3-[3-methyl-2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one
CID 54513919
3-(2-ethoxy-4-hydroxy-3,5-dimethylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 54491160
[4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-3,5-di(propan-2-yl)phenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 18179046
1-(4-aminophenyl)-3-(3,5-ditert-butyl-2-hydroxy-6-propoxyphenyl)prop-2-en-1-one
CID 54485619
1-(4-aminophenyl)-3-[4-hydroxy-3,5-di(propan-2-yl)-2-propan-2-yloxyphenyl]prop-2-en-1-one
CID 54402559
(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-[2,4-bis[(2-methylpropan-2-yl)oxy]-5-propylphenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one
CID 18179043

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-ethoxy-6-hydroxy-3,5-di(propan-2-yl)phenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-[2-ethoxy-6-hydroxy-3,5-di(propan-2-yl)phenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one (CID 18178172) is (E)-3-[2-ethoxy-6-hydroxy-3,5-di(propan-2-yl)phenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[2-ethoxy-6-hydroxy-3,5-di(propan-2-yl)phenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[2-ethoxy-6-hydroxy-3,5-di(propan-2-yl)phenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one is CCOc1c(C(C)C)cc(C(C)C)c(O)c1/C=C/C(=O)c1ccc(NC)cc1.
What is the InChIKey of (E)-3-[2-ethoxy-6-hydroxy-3,5-di(propan-2-yl)phenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one?
The InChIKey is WTBWDFKHAXNAJF-OUKQBFOZSA-N. The full InChI is InChI=1S/C24H31NO3/c1-7-28-24-19(23(27)20(15(2)3)14-21(24)16(4)5)12-13-22(26)17-8-10-18(25-6)11-9-17/h8-16,25,27H,7H2,1-6H3/b13-12+.
What are the key properties of (E)-3-[2-ethoxy-6-hydroxy-3,5-di(propan-2-yl)phenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one?
(E)-3-[2-ethoxy-6-hydroxy-3,5-di(propan-2-yl)phenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one has a molecular weight of 381.52 g/mol, XLogP of 5.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-ethoxy-6-hydroxy-3,5-di(propan-2-yl)phenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one is sourced from PubChem (CID 18178172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).