1-(3,5-ditert-butyl-4-methoxyphenyl)-3-phenylprop-2-en-1-one

C24H30O2 — CID 69494372

IUPAC1-(3,5-ditert-butyl-4-methoxyphenyl)-3-phenylprop-2-en-1-one
SMILESCOc1c(C(C)(C)C)cc(C(=O)C=Cc2ccccc2)cc1C(C)(C)C
InChIInChI=1S/C24H30O2/c1-23(2,3)19-15-18(16-20(22(19)26-7)24(4,5)6)21(25)14-13-17-11-9-8-10-12-17/h8-16H,1-7H3
InChIKeyYJEOQYXOARWCLD-UHFFFAOYSA-N
MW350.50 g/mol
LogP6.19
Rot. Bonds4

About 1-(3,5-ditert-butyl-4-methoxyphenyl)-3-phenylprop-2-en-1-one

1-(3,5-ditert-butyl-4-methoxyphenyl)-3-phenylprop-2-en-1-one (PubChem CID 69494372) has the molecular formula C24H30O2 and a molecular weight of 350.50 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-4-methoxyphenyl)-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name1-(3,5-ditert-butyl-4-methoxyphenyl)-3-phenylprop-2-en-1-one
PubChem CID69494372
Molecular FormulaC24H30O2
Molecular Weight350.50 g/mol
Exact Mass350.22
IUPAC Name1-(3,5-ditert-butyl-4-methoxyphenyl)-3-phenylprop-2-en-1-one
SMILESCOc1c(C(C)(C)C)cc(C(=O)C=Cc2ccccc2)cc1C(C)(C)C
InChIInChI=1S/C24H30O2/c1-23(2,3)19-15-18(16-20(22(19)26-7)24(4,5)6)21(25)14-13-17-11-9-8-10-12-17/h8-16H,1-7H3
InChIKeyYJEOQYXOARWCLD-UHFFFAOYSA-N
XLogP6.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.50
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[3,5-bis[(E)-3-phenylprop-2-enoyl]phenyl]-3-phenylprop-2-en-1-one
CID 639832
1-(3,5-ditert-butyl-4-methoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 163079799
(E)-1-(4-tert-butylphenyl)-3-phenylprop-2-en-1-one
CID 6156309
(Z)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92997690
3,5-ditert-butyl-4-methoxy-N-phenylbenzamide
CID 86191390
(E)-1-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-phenylprop-2-en-1-one
CID 132536610
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
(Z)-1-(2-hydroxy-3,4,6-trimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92529712
2-[3-(3,5-ditert-butyl-4-methoxyphenyl)prop-2-enoyl-methylamino]benzoic acid
CID 139632964
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
(E)-1-(2,4-dihydroxy-3,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 7152435
3-(3,5-ditert-butylphenyl)-1-phenylprop-2-en-1-one
CID 5154900

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-4-methoxyphenyl)-3-phenylprop-2-en-1-one?
The IUPAC name of 1-(3,5-ditert-butyl-4-methoxyphenyl)-3-phenylprop-2-en-1-one (CID 69494372) is 1-(3,5-ditert-butyl-4-methoxyphenyl)-3-phenylprop-2-en-1-one.
What is the SMILES notation for 1-(3,5-ditert-butyl-4-methoxyphenyl)-3-phenylprop-2-en-1-one?
The canonical SMILES for 1-(3,5-ditert-butyl-4-methoxyphenyl)-3-phenylprop-2-en-1-one is COc1c(C(C)(C)C)cc(C(=O)C=Cc2ccccc2)cc1C(C)(C)C.
What is the InChIKey of 1-(3,5-ditert-butyl-4-methoxyphenyl)-3-phenylprop-2-en-1-one?
The InChIKey is YJEOQYXOARWCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O2/c1-23(2,3)19-15-18(16-20(22(19)26-7)24(4,5)6)21(25)14-13-17-11-9-8-10-12-17/h8-16H,1-7H3.
What are the key properties of 1-(3,5-ditert-butyl-4-methoxyphenyl)-3-phenylprop-2-en-1-one?
1-(3,5-ditert-butyl-4-methoxyphenyl)-3-phenylprop-2-en-1-one has a molecular weight of 350.50 g/mol, XLogP of 6.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-ditert-butyl-4-methoxyphenyl)-3-phenylprop-2-en-1-one is sourced from PubChem (CID 69494372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).