1-(4-aminophenyl)-3-[4-hydroxy-3,5-di(propan-2-yl)-2-propan-2-yloxyphenyl]prop-2-en-1-one

C24H31NO3 — CID 54402559

IUPAC1-(4-aminophenyl)-3-[4-hydroxy-3,5-di(propan-2-yl)-2-propan-2-yloxyphenyl]prop-2-en-1-one
SMILESCC(C)Oc1c(C=CC(=O)c2ccc(N)cc2)cc(C(C)C)c(O)c1C(C)C
InChIInChI=1S/C24H31NO3/c1-14(2)20-13-18(9-12-21(26)17-7-10-19(25)11-8-17)24(28-16(5)6)22(15(3)4)23(20)27/h7-16,27H,25H2,1-6H3
InChIKeyVOLQIKATBHGEDE-UHFFFAOYSA-N
MW381.52 g/mol
LogP5.90
Rot. Bonds7

About 1-(4-aminophenyl)-3-[4-hydroxy-3,5-di(propan-2-yl)-2-propan-2-yloxyphenyl]prop-2-en-1-one

1-(4-aminophenyl)-3-[4-hydroxy-3,5-di(propan-2-yl)-2-propan-2-yloxyphenyl]prop-2-en-1-one (PubChem CID 54402559) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3-[4-hydroxy-3,5-di(propan-2-yl)-2-propan-2-yloxyphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-aminophenyl)-3-[4-hydroxy-3,5-di(propan-2-yl)-2-propan-2-yloxyphenyl]prop-2-en-1-one
PubChem CID54402559
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Name1-(4-aminophenyl)-3-[4-hydroxy-3,5-di(propan-2-yl)-2-propan-2-yloxyphenyl]prop-2-en-1-one
SMILESCC(C)Oc1c(C=CC(=O)c2ccc(N)cc2)cc(C(C)C)c(O)c1C(C)C
InChIInChI=1S/C24H31NO3/c1-14(2)20-13-18(9-12-21(26)17-7-10-19(25)11-8-17)24(28-16(5)6)22(15(3)4)23(20)27/h7-16,27H,25H2,1-6H3
InChIKeyVOLQIKATBHGEDE-UHFFFAOYSA-N
XLogP5.90
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(E)-1-(4-aminophenyl)-3-[5-methyl-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one
CID 18178705
(E)-3-(4-hydroxy-3,5-dimethyl-2-propan-2-yloxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 18179008
(E)-1-(4-aminophenyl)-3-[2-ethoxy-6-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-en-1-one
CID 18178450
1-(4-aminophenyl)-3-(5-tert-butyl-4-hydroxy-2-propan-2-yloxyphenyl)prop-2-en-1-one
CID 54444450
4-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid
CID 87603366
1-(4-aminophenyl)-3-[2,6-di(propan-2-yloxy)phenyl]prop-2-en-1-one
CID 54452289
1-(4-aminophenyl)-3-[4-hydroxy-5-(2-methylbutan-2-yl)-2-propan-2-yloxyphenyl]prop-2-en-1-one
CID 54522263
(E)-1-(4-aminophenyl)-3-[2,4-di(propan-2-yloxy)-5-prop-2-enylphenyl]prop-2-en-1-one
CID 18178668
1-(4-aminophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 53405740
(E)-1-(4-aminophenyl)-3-(2,4-dimethoxy-5-methylphenyl)prop-2-en-1-one
CID 18179134
[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
(E)-1-(4-aminophenyl)-3-(2-bromo-4-hydroxyphenyl)prop-2-en-1-one
CID 166741314

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-3-[4-hydroxy-3,5-di(propan-2-yl)-2-propan-2-yloxyphenyl]prop-2-en-1-one?
The IUPAC name of 1-(4-aminophenyl)-3-[4-hydroxy-3,5-di(propan-2-yl)-2-propan-2-yloxyphenyl]prop-2-en-1-one (CID 54402559) is 1-(4-aminophenyl)-3-[4-hydroxy-3,5-di(propan-2-yl)-2-propan-2-yloxyphenyl]prop-2-en-1-one.
What is the SMILES notation for 1-(4-aminophenyl)-3-[4-hydroxy-3,5-di(propan-2-yl)-2-propan-2-yloxyphenyl]prop-2-en-1-one?
The canonical SMILES for 1-(4-aminophenyl)-3-[4-hydroxy-3,5-di(propan-2-yl)-2-propan-2-yloxyphenyl]prop-2-en-1-one is CC(C)Oc1c(C=CC(=O)c2ccc(N)cc2)cc(C(C)C)c(O)c1C(C)C.
What is the InChIKey of 1-(4-aminophenyl)-3-[4-hydroxy-3,5-di(propan-2-yl)-2-propan-2-yloxyphenyl]prop-2-en-1-one?
The InChIKey is VOLQIKATBHGEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO3/c1-14(2)20-13-18(9-12-21(26)17-7-10-19(25)11-8-17)24(28-16(5)6)22(15(3)4)23(20)27/h7-16,27H,25H2,1-6H3.
What are the key properties of 1-(4-aminophenyl)-3-[4-hydroxy-3,5-di(propan-2-yl)-2-propan-2-yloxyphenyl]prop-2-en-1-one?
1-(4-aminophenyl)-3-[4-hydroxy-3,5-di(propan-2-yl)-2-propan-2-yloxyphenyl]prop-2-en-1-one has a molecular weight of 381.52 g/mol, XLogP of 5.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-3-[4-hydroxy-3,5-di(propan-2-yl)-2-propan-2-yloxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 54402559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).