2-[[4-(2,4,5-trimethylhexan-3-yl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate

C22H33NO4 — CID 156746803

IUPAC2-[[4-(2,4,5-trimethylhexan-3-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/C22H33NO4/c1-14(2)17(7)20(15(3)4)18-8-10-19(11-9-18)27-22(25)23-12-13-26-21(24)16(5)6/h8-11,14-15,17,20H,5,12-13H2,1-4,6-7H3,(H,23,25)
InChIKeyKVYVWEHNXWUHCM-UHFFFAOYSA-N
MW375.51 g/mol
LogP4.93
Rot. Bonds9

About 2-[[4-(2,4,5-trimethylhexan-3-yl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate

2-[[4-(2,4,5-trimethylhexan-3-yl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate (PubChem CID 156746803) has the molecular formula C22H33NO4 and a molecular weight of 375.51 g/mol. Its IUPAC name is 2-[[4-(2,4,5-trimethylhexan-3-yl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[4-(2,4,5-trimethylhexan-3-yl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
PubChem CID156746803
Molecular FormulaC22H33NO4
Molecular Weight375.51 g/mol
Exact Mass375.24
IUPAC Name2-[[4-(2,4,5-trimethylhexan-3-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/C22H33NO4/c1-14(2)17(7)20(15(3)4)18-8-10-19(11-9-18)27-22(25)23-12-13-26-21(24)16(5)6/h8-11,14-15,17,20H,5,12-13H2,1-4,6-7H3,(H,23,25)
InChIKeyKVYVWEHNXWUHCM-UHFFFAOYSA-N
XLogP4.93
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 54.93
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'}

Analyze 2-[[4-(2,4,5-trimethylhexan-3-yl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(4-methyl-3-propan-2-ylpent-2-en-2-yl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 156746830
2-[(4-ethylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate
CID 143902345
ethane;2-[[4-(2,4,5-trimethylhexan-3-yl)phenyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 156746845
2-[[4-(methylsulfamoyl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 59974715
2-[(4-butan-2-yl-2-methylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate
CID 23528158
2-[2,6-dibromo-4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenoxy]ethyl 4-(2-methylprop-2-enoyloxy)butanoate;2-[2,6-dibromo-4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenoxy]ethyl 4-prop-2-enoyloxybutanoate;2-[[4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenoxy]carbonylamino]ethyl prop-2-enoate
CID 158885066
2-[4-[2-methoxy-1-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]phenyl]-2-oxoethyl]phenoxy]carbonyloxyethyl 2-methylprop-2-enoate
CID 54411581
2-[[4-[[2,4-bis[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-(4-phenylphenyl)methyl]-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 145446955
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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,4,5-trimethylhexan-3-yl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[4-(2,4,5-trimethylhexan-3-yl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate (CID 156746803) is 2-[[4-(2,4,5-trimethylhexan-3-yl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[4-(2,4,5-trimethylhexan-3-yl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[4-(2,4,5-trimethylhexan-3-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-(2,4,5-trimethylhexan-3-yl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate?
The InChIKey is KVYVWEHNXWUHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO4/c1-14(2)17(7)20(15(3)4)18-8-10-19(11-9-18)27-22(25)23-12-13-26-21(24)16(5)6/h8-11,14-15,17,20H,5,12-13H2,1-4,6-7H3,(H,23,25).
What are the key properties of 2-[[4-(2,4,5-trimethylhexan-3-yl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate?
2-[[4-(2,4,5-trimethylhexan-3-yl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 375.51 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,4,5-trimethylhexan-3-yl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 156746803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).