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

C28H37NO3 — CID 54078864

IUPAC1-(4-aminophenyl)-3-[5-(2-methylbut-3-en-2-yl)-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one
SMILESC=CC(C)(C)c1cc(C=CC(=O)c2ccc(N)cc2)c(OC(C)(C)C)cc1OC(C)(C)C
InChIInChI=1S/C28H37NO3/c1-10-28(8,9)22-17-20(13-16-23(30)19-11-14-21(29)15-12-19)24(31-26(2,3)4)18-25(22)32-27(5,6)7/h10-18H,1,29H2,2-9H3
InChIKeyMLQSVDPWEAAEFT-UHFFFAOYSA-N
MW435.61 g/mol
LogP6.98
Rot. Bonds7

About 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

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 (PubChem CID 54078864) has the molecular formula C28H37NO3 and a molecular weight of 435.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(4-aminophenyl)-3-[5-(2-methylbut-3-en-2-yl)-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one
PubChem CID54078864
Molecular FormulaC28H37NO3
Molecular Weight435.61 g/mol
Exact Mass435.28
IUPAC Name1-(4-aminophenyl)-3-[5-(2-methylbut-3-en-2-yl)-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one
SMILESC=CC(C)(C)c1cc(C=CC(=O)c2ccc(N)cc2)c(OC(C)(C)C)cc1OC(C)(C)C
InChIInChI=1S/C28H37NO3/c1-10-28(8,9)22-17-20(13-16-23(30)19-11-14-21(29)15-12-19)24(31-26(2,3)4)18-25(22)32-27(5,6)7/h10-18H,1,29H2,2-9H3
InChIKeyMLQSVDPWEAAEFT-UHFFFAOYSA-N
XLogP6.98
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.61
LogP ≤ 56.98
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)-1-(4-aminophenyl)-3-[2,4-dimethoxy-5-(2-methylbut-3-en-2-yl)phenyl]prop-2-en-1-one
CID 18178587
(E)-3-[2,4-dimethoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 11199403
(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
3-[5-tert-butyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 54462184
4-[(E)-3-[5-tert-butyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoyl]-N,N-dimethylbenzamide
CID 18178099
(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-dibutoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one
CID 18179154
1-(4-hydroxyphenyl)-3-[5-methyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one
CID 54522447
[5-methoxy-4-[(E)-3-[4-(methoxymethoxy)phenyl]-3-oxoprop-1-enyl]-2-(2-methylbut-3-en-2-yl)phenyl] acetate
CID 18178818
1-(4-aminophenyl)-3-(5-tert-butyl-4-hydroxy-2-propan-2-yloxyphenyl)prop-2-en-1-one
CID 54444450
(E)-1-(4-aminophenyl)-3-(2,4-dimethoxy-5-methylphenyl)prop-2-en-1-one
CID 18179134
3-[2,4-bis[(2-methylpropan-2-yl)oxy]-5-propylphenyl]-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 54038781

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(C)(C)c1cc(C=CC(=O)c2ccc(N)cc2)c(OC(C)(C)C)cc1OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is MLQSVDPWEAAEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO3/c1-10-28(8,9)22-17-20(13-16-23(30)19-11-14-21(29)15-12-19)24(31-26(2,3)4)18-25(22)32-27(5,6)7/h10-18H,1,29H2,2-9H3.
What are the key properties of 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?
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 has a molecular weight of 435.61 g/mol, XLogP of 6.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54078864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).