3-(2,6-ditert-butyl-4-hydroxyphenyl)propyl 3-(cyclohexylamino)but-2-enoate

C27H43NO3 — CID 4995711

IUPAC3-(2,6-ditert-butyl-4-hydroxyphenyl)propyl 3-(cyclohexylamino)but-2-enoate
SMILESCC(=CC(=O)OCCCc1c(C(C)(C)C)cc(O)cc1C(C)(C)C)NC1CCCCC1
InChIInChI=1S/C27H43NO3/c1-19(28-20-12-9-8-10-13-20)16-25(30)31-15-11-14-22-23(26(2,3)4)17-21(29)18-24(22)27(5,6)7/h16-18,20,28-29H,8-15H2,1-7H3
InChIKeyILZAKBZNOVDNEZ-UHFFFAOYSA-N
MW429.65 g/mol
LogP6.29
Rot. Bonds7

About 3-(2,6-ditert-butyl-4-hydroxyphenyl)propyl 3-(cyclohexylamino)but-2-enoate

3-(2,6-ditert-butyl-4-hydroxyphenyl)propyl 3-(cyclohexylamino)but-2-enoate (PubChem CID 4995711) has the molecular formula C27H43NO3 and a molecular weight of 429.65 g/mol. Its IUPAC name is 3-(2,6-ditert-butyl-4-hydroxyphenyl)propyl 3-(cyclohexylamino)but-2-enoate.

Molecular Properties

Compound Name3-(2,6-ditert-butyl-4-hydroxyphenyl)propyl 3-(cyclohexylamino)but-2-enoate
PubChem CID4995711
Molecular FormulaC27H43NO3
Molecular Weight429.65 g/mol
Exact Mass429.32
IUPAC Name3-(2,6-ditert-butyl-4-hydroxyphenyl)propyl 3-(cyclohexylamino)but-2-enoate
SMILESCC(=CC(=O)OCCCc1c(C(C)(C)C)cc(O)cc1C(C)(C)C)NC1CCCCC1
InChIInChI=1S/C27H43NO3/c1-19(28-20-12-9-8-10-13-20)16-25(30)31-15-11-14-22-23(26(2,3)4)17-21(29)18-24(22)27(5,6)7/h16-18,20,28-29H,8-15H2,1-7H3
InChIKeyILZAKBZNOVDNEZ-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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Related Compounds

ethyl (2Z)-2-[(1S,5S)-5-(3-hydroxyphenyl)-2-azabicyclo[3.3.1]nonan-9-ylidene]acetate
CID 166633199
3-(3,5-DI-Tert-butyl-4-hydroxyphenyl)propyl 2-(cyclohexylamino)acetate
CID 2246356
(E)-1-Ethoxycarbonyl-3-[(2-hydroxynaphthalen-1-ylmethyl)phenyliminio]butan-2-ide
CID 139069098
3-(3,5-di-tert-butyl-4-hydroxyphenyl)propyl (2E)-3-(cyclohexylamino)but-2-enoate
CID 6384092
ethane;ethyl (E)-3-amino-2-methylbut-2-enoate;3-[2-methyl-1-phenyl-2-phosphanyl-3-(prop-1-en-2-ylamino)propyl]phenol
CID 143671191
ethyl 5-[(4-aminocyclohexyl)amino]-3-(4-hydroxyphenyl)-9H-benzo[7]annulene-6-carboxylate
CID 144322836
ethyl (E,4S)-4-(3-hydroxyphenyl)-3-methyl-4-[2-(2-phenylethylamino)ethyl]hept-2-enoate
CID 153345232
[(2S)-2-[(1S,3S)-7-hydroxy-1-methyl-3-(methylamino)-3,4-dihydro-2H-naphthalen-1-yl]hexyl] acetate
CID 173998475
Cyclohexyl-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-2-oxoethyl]azanium
CID 2246355
3-(3,5-Ditert-butyl-4-hydroxyphenyl)propyl 3-(cyclohexylamino)but-2-enoate
CID 2847717
3-(3,5-Ditert-butyl-4-hydroxyphenyl)propyl 3-[2-[[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-4-oxobut-2-en-2-yl]amino]ethylamino]but-2-enoate
CID 3542611
Ethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylamino]but-2-enoate
CID 3679118

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-ditert-butyl-4-hydroxyphenyl)propyl 3-(cyclohexylamino)but-2-enoate?
The IUPAC name of 3-(2,6-ditert-butyl-4-hydroxyphenyl)propyl 3-(cyclohexylamino)but-2-enoate (CID 4995711) is 3-(2,6-ditert-butyl-4-hydroxyphenyl)propyl 3-(cyclohexylamino)but-2-enoate.
What is the SMILES notation for 3-(2,6-ditert-butyl-4-hydroxyphenyl)propyl 3-(cyclohexylamino)but-2-enoate?
The canonical SMILES for 3-(2,6-ditert-butyl-4-hydroxyphenyl)propyl 3-(cyclohexylamino)but-2-enoate is CC(=CC(=O)OCCCc1c(C(C)(C)C)cc(O)cc1C(C)(C)C)NC1CCCCC1.
What is the InChIKey of 3-(2,6-ditert-butyl-4-hydroxyphenyl)propyl 3-(cyclohexylamino)but-2-enoate?
The InChIKey is ILZAKBZNOVDNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43NO3/c1-19(28-20-12-9-8-10-13-20)16-25(30)31-15-11-14-22-23(26(2,3)4)17-21(29)18-24(22)27(5,6)7/h16-18,20,28-29H,8-15H2,1-7H3.
What are the key properties of 3-(2,6-ditert-butyl-4-hydroxyphenyl)propyl 3-(cyclohexylamino)but-2-enoate?
3-(2,6-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-(2,6-ditert-butyl-4-hydroxyphenyl)propyl 3-(cyclohexylamino)but-2-enoate is sourced from PubChem (CID 4995711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).