2-[2-[4-[(Z)-2,4,5-trimethylhex-3-en-3-yl]phenoxy]ethoxycarbonylamino]ethyl prop-2-enoate

C23H33NO5 — CID 156746841

IUPAC2-[2-[4-[(Z)-2,4,5-trimethylhex-3-en-3-yl]phenoxy]ethoxycarbonylamino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCNC(=O)OCCOc1ccc(/C(=C(/C)C(C)C)C(C)C)cc1
InChIInChI=1S/C23H33NO5/c1-7-21(25)28-13-12-24-23(26)29-15-14-27-20-10-8-19(9-11-20)22(17(4)5)18(6)16(2)3/h7-11,16-17H,1,12-15H2,2-6H3,(H,24,26)/b22-18-
InChIKeyBBVSFPUEIQGGNC-PYCFMQQDSA-N
MW403.52 g/mol
LogP4.61
Rot. Bonds11

About 2-[2-[4-[(Z)-2,4,5-trimethylhex-3-en-3-yl]phenoxy]ethoxycarbonylamino]ethyl prop-2-enoate

2-[2-[4-[(Z)-2,4,5-trimethylhex-3-en-3-yl]phenoxy]ethoxycarbonylamino]ethyl prop-2-enoate (PubChem CID 156746841) has the molecular formula C23H33NO5 and a molecular weight of 403.52 g/mol. Its IUPAC name is 2-[2-[4-[(Z)-2,4,5-trimethylhex-3-en-3-yl]phenoxy]ethoxycarbonylamino]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[2-[4-[(Z)-2,4,5-trimethylhex-3-en-3-yl]phenoxy]ethoxycarbonylamino]ethyl prop-2-enoate
PubChem CID156746841
Molecular FormulaC23H33NO5
Molecular Weight403.52 g/mol
Exact Mass403.24
IUPAC Name2-[2-[4-[(Z)-2,4,5-trimethylhex-3-en-3-yl]phenoxy]ethoxycarbonylamino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCNC(=O)OCCOc1ccc(/C(=C(/C)C(C)C)C(C)C)cc1
InChIInChI=1S/C23H33NO5/c1-7-21(25)28-13-12-24-23(26)29-15-14-27-20-10-8-19(9-11-20)22(17(4)5)18(6)16(2)3/h7-11,16-17H,1,12-15H2,2-6H3,(H,24,26)/b22-18-
InChIKeyBBVSFPUEIQGGNC-PYCFMQQDSA-N
XLogP4.61
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylpropanoate
CID 140648691
2-[2-(4-prop-1-en-2-ylphenoxy)ethoxy]ethyl prop-2-enoate
CID 163299706
2-[4-[[4-(propan-2-ylcarbamoyl)phenyl]methyl]phenoxy]ethyl prop-2-enoate
CID 59642174
2-[4-(2,2-dimethoxyacetyl)phenoxy]ethyl prop-2-enoate
CID 59017570
2-[4-(4-methoxybenzoyl)phenoxy]ethyl prop-2-enoate
CID 67393291
[4-(propan-2-ylcarbamoyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate
CID 58981520
2-[2-[4-tert-butyl-2-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethoxy]phenoxy]ethoxycarbonylamino]ethyl prop-2-enoate
CID 118331547
2-[4-[1,1-bis[4-(2-prop-2-enoyloxyethoxy)phenyl]ethyl]phenoxy]ethyl prop-2-enoate;ethane
CID 145475606
2-(2-methylpropanoylamino)ethyl prop-2-enoate
CID 45120227
6-[4-(4-acetylphenyl)phenoxy]hexyl prop-2-enoate
CID 20588637
ethane;2-[2-(4-methylphenoxy)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 156747138
[4-[4-(2-acetyloxyethylcarbamoyloxy)benzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 146507579

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(Z)-2,4,5-trimethylhex-3-en-3-yl]phenoxy]ethoxycarbonylamino]ethyl prop-2-enoate?
The IUPAC name of 2-[2-[4-[(Z)-2,4,5-trimethylhex-3-en-3-yl]phenoxy]ethoxycarbonylamino]ethyl prop-2-enoate (CID 156746841) is 2-[2-[4-[(Z)-2,4,5-trimethylhex-3-en-3-yl]phenoxy]ethoxycarbonylamino]ethyl prop-2-enoate.
What is the SMILES notation for 2-[2-[4-[(Z)-2,4,5-trimethylhex-3-en-3-yl]phenoxy]ethoxycarbonylamino]ethyl prop-2-enoate?
The canonical SMILES for 2-[2-[4-[(Z)-2,4,5-trimethylhex-3-en-3-yl]phenoxy]ethoxycarbonylamino]ethyl prop-2-enoate is C=CC(=O)OCCNC(=O)OCCOc1ccc(/C(=C(/C)C(C)C)C(C)C)cc1.
What is the InChIKey of 2-[2-[4-[(Z)-2,4,5-trimethylhex-3-en-3-yl]phenoxy]ethoxycarbonylamino]ethyl prop-2-enoate?
The InChIKey is BBVSFPUEIQGGNC-PYCFMQQDSA-N. The full InChI is InChI=1S/C23H33NO5/c1-7-21(25)28-13-12-24-23(26)29-15-14-27-20-10-8-19(9-11-20)22(17(4)5)18(6)16(2)3/h7-11,16-17H,1,12-15H2,2-6H3,(H,24,26)/b22-18-.
What are the key properties of 2-[2-[4-[(Z)-2,4,5-trimethylhex-3-en-3-yl]phenoxy]ethoxycarbonylamino]ethyl prop-2-enoate?
2-[2-[4-[(Z)-2,4,5-trimethylhex-3-en-3-yl]phenoxy]ethoxycarbonylamino]ethyl prop-2-enoate has a molecular weight of 403.52 g/mol, XLogP of 4.61, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(Z)-2,4,5-trimethylhex-3-en-3-yl]phenoxy]ethoxycarbonylamino]ethyl prop-2-enoate is sourced from PubChem (CID 156746841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).