2-[[4-(4-methyl-3-propan-2-ylpent-2-en-2-yl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate

C22H31NO4 — CID 156746830

IUPAC2-[[4-(4-methyl-3-propan-2-ylpent-2-en-2-yl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)Oc1ccc(C(C)=C(C(C)C)C(C)C)cc1
InChIInChI=1S/C22H31NO4/c1-14(2)20(15(3)4)17(7)18-8-10-19(11-9-18)27-22(25)23-12-13-26-21(24)16(5)6/h8-11,14-15H,5,12-13H2,1-4,6-7H3,(H,23,25)
InChIKeyVJFTVYPMRIQLGA-UHFFFAOYSA-N
MW373.49 g/mol
LogP4.98
Rot. Bonds8

About 2-[[4-(4-methyl-3-propan-2-ylpent-2-en-2-yl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate

2-[[4-(4-methyl-3-propan-2-ylpent-2-en-2-yl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate (PubChem CID 156746830) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is 2-[[4-(4-methyl-3-propan-2-ylpent-2-en-2-yl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[4-(4-methyl-3-propan-2-ylpent-2-en-2-yl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
PubChem CID156746830
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Name2-[[4-(4-methyl-3-propan-2-ylpent-2-en-2-yl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)Oc1ccc(C(C)=C(C(C)C)C(C)C)cc1
InChIInChI=1S/C22H31NO4/c1-14(2)20(15(3)4)17(7)18-8-10-19(11-9-18)27-22(25)23-12-13-26-21(24)16(5)6/h8-11,14-15H,5,12-13H2,1-4,6-7H3,(H,23,25)
InChIKeyVJFTVYPMRIQLGA-UHFFFAOYSA-N
XLogP4.98
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 54.98
H-Bond Donors ≤ 51
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

2-[[4-[[4-[bis[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]methyl]phenyl]-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]methyl]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 90224731
2-[(4-ethylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate
CID 143902345
2-[[4-(2,4,5-trimethylhexan-3-yl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 156746803
2-[[4-(methylsulfamoyl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 59974715
2-[[4-(3-acetyl-5,5,5-trifluoro-4-oxopentanoyl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 138549762
ethane;2-[2-(4-methylphenoxy)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 156747138
2-[(3-methylsulfanylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate
CID 118588645
(4-acetylphenyl) N-(4-methyl-3-oxopent-4-enyl)carbamate
CID 67894471
2-[(3-methylthiophen-2-yl)oxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 118588646
2-[(4-butan-2-yl-2-methylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate
CID 23528158
2-[(4-aminobenzoyl)amino]ethyl 2-methylprop-2-enoate
CID 118056637
2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-phenoxypropoxy]benzoate
CID 118331643

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methyl-3-propan-2-ylpent-2-en-2-yl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[4-(4-methyl-3-propan-2-ylpent-2-en-2-yl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate (CID 156746830) is 2-[[4-(4-methyl-3-propan-2-ylpent-2-en-2-yl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[4-(4-methyl-3-propan-2-ylpent-2-en-2-yl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[4-(4-methyl-3-propan-2-ylpent-2-en-2-yl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)Oc1ccc(C(C)=C(C(C)C)C(C)C)cc1.
What is the InChIKey of 2-[[4-(4-methyl-3-propan-2-ylpent-2-en-2-yl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate?
The InChIKey is VJFTVYPMRIQLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO4/c1-14(2)20(15(3)4)17(7)18-8-10-19(11-9-18)27-22(25)23-12-13-26-21(24)16(5)6/h8-11,14-15H,5,12-13H2,1-4,6-7H3,(H,23,25).
What are the key properties of 2-[[4-(4-methyl-3-propan-2-ylpent-2-en-2-yl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate?
2-[[4-(4-methyl-3-propan-2-ylpent-2-en-2-yl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 373.49 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methyl-3-propan-2-ylpent-2-en-2-yl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 156746830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).