2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enamide

C18H27NO2 — CID 87833588

IUPAC2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enamide
SMILESC=C(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(N)=O
InChIInChI=1S/C18H27NO2/c1-11(16(19)21)8-12-9-13(17(2,3)4)15(20)14(10-12)18(5,6)7/h9-10,20H,1,8H2,2-7H3,(H2,19,21)
InChIKeyIPPWJRHVLTYMOJ-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.57
Rot. Bonds3

About 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enamide

2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enamide (PubChem CID 87833588) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enamide
PubChem CID87833588
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enamide
SMILESC=C(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(N)=O
InChIInChI=1S/C18H27NO2/c1-11(16(19)21)8-12-9-13(17(2,3)4)15(20)14(10-12)18(5,6)7/h9-10,20H,1,8H2,2-7H3,(H2,19,21)
InChIKeyIPPWJRHVLTYMOJ-UHFFFAOYSA-N
XLogP3.57
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enoate;methane
CID 18542035
1-(3,5-ditert-butyl-4-hydroxyphenyl)propan-2-one
CID 20708554
1-(3,5-ditert-butyl-4-hydroxyphenyl)butane-2,3-dione
CID 57227940
2,4-ditert-butyl-6-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenol;tetrakis(2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enoic acid);methane
CID 160550181
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enenitrile
CID 143270223
distrontium bis(2,6-ditert-butyl-4-(phosphonatomethyl)phenol)
CID 161172896
N-(1-aminopropan-2-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)acetamide
CID 22104699
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanamide;2-methylpropane
CID 143771604
CID 153384878
CID 153384878
bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] propanedioate
CID 54266161
tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethene
CID 159818911
methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-iodopropanoate
CID 118054778

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enamide?
The IUPAC name of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enamide (CID 87833588) is 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enamide.
What is the SMILES notation for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enamide?
The canonical SMILES for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enamide is C=C(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(N)=O.
What is the InChIKey of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enamide?
The InChIKey is IPPWJRHVLTYMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-11(16(19)21)8-12-9-13(17(2,3)4)15(20)14(10-12)18(5,6)7/h9-10,20H,1,8H2,2-7H3,(H2,19,21).
What are the key properties of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enamide?
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enamide has a molecular weight of 289.42 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 87833588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).