1-(azepan-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-en-1-one

C23H35NO2 — CID 57113066

IUPAC1-(azepan-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-en-1-one
SMILESCC(C)(C)c1cc(C=CC(=O)N2CCCCCC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H35NO2/c1-22(2,3)18-15-17(16-19(21(18)26)23(4,5)6)11-12-20(25)24-13-9-7-8-10-14-24/h11-12,15-16,26H,7-10,13-14H2,1-6H3
InChIKeyQRMSATSBGUYQNQ-UHFFFAOYSA-N
MW357.54 g/mol
LogP5.40
Rot. Bonds2

About 1-(azepan-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-en-1-one

1-(azepan-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 57113066) has the molecular formula C23H35NO2 and a molecular weight of 357.54 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-en-1-one
PubChem CID57113066
Molecular FormulaC23H35NO2
Molecular Weight357.54 g/mol
Exact Mass357.27
IUPAC Name1-(azepan-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-en-1-one
SMILESCC(C)(C)c1cc(C=CC(=O)N2CCCCCC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H35NO2/c1-22(2,3)18-15-17(16-19(21(18)26)23(4,5)6)11-12-20(25)24-13-9-7-8-10-14-24/h11-12,15-16,26H,7-10,13-14H2,1-6H3
InChIKeyQRMSATSBGUYQNQ-UHFFFAOYSA-N
XLogP5.40
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.54
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid
CID 689095
3-(3,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 86014183
(E)-1-piperidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 1051540
N'-[4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide
CID 85104881
N'-[4-[4-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide
CID 10053994
3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one
CID 162851522
(E)-3-(4-tert-butylphenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 17164887
N'-[4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide;hydrochloride
CID 85104880
(Z)-3-(4-fluorophenyl)-1-piperidin-1-ylprop-2-en-1-one
CID 2162232
(E)-3-(3-fluoro-4-methylphenyl)-1-piperidin-1-ylprop-2-en-1-one
CID 141141574
(Z)-3-[4-(dimethylamino)phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 97305646
N-methyl-4-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]benzenesulfonamide
CID 34317435

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-(azepan-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-en-1-one (CID 57113066) is 1-(azepan-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(azepan-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-en-1-one is CC(C)(C)c1cc(C=CC(=O)N2CCCCCC2)cc(C(C)(C)C)c1O.
What is the InChIKey of 1-(azepan-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is QRMSATSBGUYQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO2/c1-22(2,3)18-15-17(16-19(21(18)26)23(4,5)6)11-12-20(25)24-13-9-7-8-10-14-24/h11-12,15-16,26H,7-10,13-14H2,1-6H3.
What are the key properties of 1-(azepan-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-en-1-one?
1-(azepan-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 357.54 g/mol, XLogP of 5.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 57113066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).