4-[2-[3-[2-(2-prop-2-enoyloxyethoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl prop-2-enoate

C26H36N2O8 — CID 122597569

IUPAC4-[2-[3-[2-(2-prop-2-enoyloxyethoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl prop-2-enoate
SMILESC=CC(=O)OCCCCOC(=O)NC(C)(C)c1cccc(C(C)(C)NC(=O)OCCOC(=O)C=C)c1
InChIInChI=1S/C26H36N2O8/c1-7-21(29)33-14-9-10-15-35-23(31)27-25(3,4)19-12-11-13-20(18-19)26(5,6)28-24(32)36-17-16-34-22(30)8-2/h7-8,11-13,18H,1-2,9-10,14-17H2,3-6H3,(H,27,31)(H,28,32)
InChIKeyPHSUARXLDYBZMB-UHFFFAOYSA-N
MW504.58 g/mol
LogP3.85
Rot. Bonds14

About 4-[2-[3-[2-(2-prop-2-enoyloxyethoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl prop-2-enoate

4-[2-[3-[2-(2-prop-2-enoyloxyethoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl prop-2-enoate (PubChem CID 122597569) has the molecular formula C26H36N2O8 and a molecular weight of 504.58 g/mol. Its IUPAC name is 4-[2-[3-[2-(2-prop-2-enoyloxyethoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl prop-2-enoate.

Molecular Properties

Compound Name4-[2-[3-[2-(2-prop-2-enoyloxyethoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl prop-2-enoate
PubChem CID122597569
Molecular FormulaC26H36N2O8
Molecular Weight504.58 g/mol
Exact Mass504.25
IUPAC Name4-[2-[3-[2-(2-prop-2-enoyloxyethoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl prop-2-enoate
SMILESC=CC(=O)OCCCCOC(=O)NC(C)(C)c1cccc(C(C)(C)NC(=O)OCCOC(=O)C=C)c1
InChIInChI=1S/C26H36N2O8/c1-7-21(29)33-14-9-10-15-35-23(31)27-25(3,4)19-12-11-13-20(18-19)26(5,6)28-24(32)36-17-16-34-22(30)8-2/h7-8,11-13,18H,1-2,9-10,14-17H2,3-6H3,(H,27,31)(H,28,32)
InChIKeyPHSUARXLDYBZMB-UHFFFAOYSA-N
XLogP3.85
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-ylcarbamoyloxy]propyl N-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-yl]carbamate
CID 88854435
2-[2-[3-[2-(1-prop-2-enoyloxybutan-2-yloxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl prop-2-enoate
CID 122597571
6-[2-(4-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]hexyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
CID 19917583
[3-prop-2-enoyloxy-2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]propyl] prop-2-enoate
CID 15734519
6-[[3-[(6-prop-2-enoyloxyhexoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]hexyl prop-2-enoate
CID 54000261
3-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]propyl N-[2-(3-propan-2-ylphenyl)propan-2-yl]carbamate
CID 154536141
4-[4-(2-phenylpropan-2-yl)phenoxy]butyl prop-2-enoate
CID 175070741
5-[2-[4-tert-butyl-2-[2-(5-prop-2-enoyloxypentylcarbamoyloxy)ethoxy]phenoxy]ethoxycarbonylamino]pentyl prop-2-enoate
CID 118331575
11-[4-(2-phenylpropan-2-yl)phenoxy]undecyl prop-2-enoate
CID 164916146
2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxymethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
CID 22967201
3-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-ylcarbamoyloxy]-2-[2-[3-[2-[2-[2-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-ylcarbamoyloxy]ethoxy]ethoxycarbonylamino]propan-2-yl]phenyl]propan-2-ylcarbamoyloxymethyl]-2-methylpropanoic acid
CID 58947069
4-[[3-[(2-prop-2-enoyloxyethoxyamino)methyl]phenyl]methylamino]oxybutyl prop-2-enoate
CID 122597611

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[2-(2-prop-2-enoyloxyethoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl prop-2-enoate?
The IUPAC name of 4-[2-[3-[2-(2-prop-2-enoyloxyethoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl prop-2-enoate (CID 122597569) is 4-[2-[3-[2-(2-prop-2-enoyloxyethoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl prop-2-enoate.
What is the SMILES notation for 4-[2-[3-[2-(2-prop-2-enoyloxyethoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl prop-2-enoate?
The canonical SMILES for 4-[2-[3-[2-(2-prop-2-enoyloxyethoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl prop-2-enoate is C=CC(=O)OCCCCOC(=O)NC(C)(C)c1cccc(C(C)(C)NC(=O)OCCOC(=O)C=C)c1.
What is the InChIKey of 4-[2-[3-[2-(2-prop-2-enoyloxyethoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl prop-2-enoate?
The InChIKey is PHSUARXLDYBZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O8/c1-7-21(29)33-14-9-10-15-35-23(31)27-25(3,4)19-12-11-13-20(18-19)26(5,6)28-24(32)36-17-16-34-22(30)8-2/h7-8,11-13,18H,1-2,9-10,14-17H2,3-6H3,(H,27,31)(H,28,32).
What are the key properties of 4-[2-[3-[2-(2-prop-2-enoyloxyethoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl prop-2-enoate?
4-[2-[3-[2-(2-prop-2-enoyloxyethoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl prop-2-enoate has a molecular weight of 504.58 g/mol, XLogP of 3.85, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[2-(2-prop-2-enoyloxyethoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl prop-2-enoate is sourced from PubChem (CID 122597569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).