3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 3-(cyclohexylamino)but-2-enoate

C27H43NO3 — CID 2847717

IUPAC3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 3-(cyclohexylamino)but-2-enoate
SMILESCC(=CC(=O)OCCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)NC1CCCCC1
InChIInChI=1S/C27H43NO3/c1-19(28-21-13-9-8-10-14-21)16-24(29)31-15-11-12-20-17-22(26(2,3)4)25(30)23(18-20)27(5,6)7/h16-18,21,28,30H,8-15H2,1-7H3
InChIKeySZCHISYMFDBRPY-UHFFFAOYSA-N
MW429.65 g/mol
LogP6.29
Rot. Bonds7

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 3-(cyclohexylamino)but-2-enoate

3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 3-(cyclohexylamino)but-2-enoate (PubChem CID 2847717) has the molecular formula C27H43NO3 and a molecular weight of 429.65 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 3-(cyclohexylamino)but-2-enoate.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 3-(cyclohexylamino)but-2-enoate
PubChem CID2847717
Molecular FormulaC27H43NO3
Molecular Weight429.65 g/mol
Exact Mass429.32
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 3-(cyclohexylamino)but-2-enoate
SMILESCC(=CC(=O)OCCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)NC1CCCCC1
InChIInChI=1S/C27H43NO3/c1-19(28-21-13-9-8-10-14-21)16-24(29)31-15-11-12-20-17-22(26(2,3)4)25(30)23(18-20)27(5,6)7/h16-18,21,28,30H,8-15H2,1-7H3
InChIKeySZCHISYMFDBRPY-UHFFFAOYSA-N
XLogP6.29
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.65
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 3-(cyclohexylamino)but-2-enoate?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 3-(cyclohexylamino)but-2-enoate (CID 2847717) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 3-(cyclohexylamino)but-2-enoate.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 3-(cyclohexylamino)but-2-enoate?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 3-(cyclohexylamino)but-2-enoate is CC(=CC(=O)OCCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)NC1CCCCC1.
What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 3-(cyclohexylamino)but-2-enoate?
The InChIKey is SZCHISYMFDBRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43NO3/c1-19(28-21-13-9-8-10-14-21)16-24(29)31-15-11-12-20-17-22(26(2,3)4)25(30)23(18-20)27(5,6)7/h16-18,21,28,30H,8-15H2,1-7H3.
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 3-(cyclohexylamino)but-2-enoate?
3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 3-(cyclohexylamino)but-2-enoate has a molecular weight of 429.65 g/mol, XLogP of 6.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 3-(cyclohexylamino)but-2-enoate is sourced from PubChem (CID 2847717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).