5-[2-[4-tert-butyl-2-[2-(5-prop-2-enoyloxypentylcarbamoyloxy)ethoxy]phenoxy]ethoxycarbonylamino]pentyl prop-2-enoate

C32H48N2O10 — CID 118331575

IUPAC5-[2-[4-tert-butyl-2-[2-(5-prop-2-enoyloxypentylcarbamoyloxy)ethoxy]phenoxy]ethoxycarbonylamino]pentyl prop-2-enoate
SMILESC=CC(=O)OCCCCCNC(=O)OCCOc1ccc(C(C)(C)C)cc1OCCOC(=O)NCCCCCOC(=O)C=C
InChIInChI=1S/C32H48N2O10/c1-6-28(35)41-18-12-8-10-16-33-30(37)43-22-20-39-26-15-14-25(32(3,4)5)24-27(26)40-21-23-44-31(38)34-17-11-9-13-19-42-29(36)7-2/h6-7,14-15,24H,1-2,8-13,16-23H2,3-5H3,(H,33,37)(H,34,38)
InChIKeyYSOJPKCMFVJTPB-UHFFFAOYSA-N
MW620.74 g/mol
LogP4.99
Rot. Bonds22

About 5-[2-[4-tert-butyl-2-[2-(5-prop-2-enoyloxypentylcarbamoyloxy)ethoxy]phenoxy]ethoxycarbonylamino]pentyl prop-2-enoate

5-[2-[4-tert-butyl-2-[2-(5-prop-2-enoyloxypentylcarbamoyloxy)ethoxy]phenoxy]ethoxycarbonylamino]pentyl prop-2-enoate (PubChem CID 118331575) has the molecular formula C32H48N2O10 and a molecular weight of 620.74 g/mol. Its IUPAC name is 5-[2-[4-tert-butyl-2-[2-(5-prop-2-enoyloxypentylcarbamoyloxy)ethoxy]phenoxy]ethoxycarbonylamino]pentyl prop-2-enoate.

Molecular Properties

Compound Name5-[2-[4-tert-butyl-2-[2-(5-prop-2-enoyloxypentylcarbamoyloxy)ethoxy]phenoxy]ethoxycarbonylamino]pentyl prop-2-enoate
PubChem CID118331575
Molecular FormulaC32H48N2O10
Molecular Weight620.74 g/mol
Exact Mass620.33
IUPAC Name5-[2-[4-tert-butyl-2-[2-(5-prop-2-enoyloxypentylcarbamoyloxy)ethoxy]phenoxy]ethoxycarbonylamino]pentyl prop-2-enoate
SMILESC=CC(=O)OCCCCCNC(=O)OCCOc1ccc(C(C)(C)C)cc1OCCOC(=O)NCCCCCOC(=O)C=C
InChIInChI=1S/C32H48N2O10/c1-6-28(35)41-18-12-8-10-16-33-30(37)43-22-20-39-26-15-14-25(32(3,4)5)24-27(26)40-21-23-44-31(38)34-17-11-9-13-19-42-29(36)7-2/h6-7,14-15,24H,1-2,8-13,16-23H2,3-5H3,(H,33,37)(H,34,38)
InChIKeyYSOJPKCMFVJTPB-UHFFFAOYSA-N
XLogP4.99
TPSA147.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.74
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

2-[2-[4-tert-butyl-2-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethoxy]phenoxy]ethoxycarbonylamino]ethyl prop-2-enoate
CID 118331547
3-[6-(3-prop-2-enoyloxypropoxycarbonylamino)hexylcarbamoyloxy]propyl prop-2-enoate
CID 58975893
2-(tetradecylcarbamoyloxy)ethyl prop-2-enoate
CID 171651397
2-(heptadecylcarbamoyloxy)ethyl prop-2-enoate
CID 171651423
2-(decylcarbamoyloxy)ethyl prop-2-enoate
CID 122555467
5-(ethoxycarbonylamino)pentyl prop-2-enoate
CID 118485730
2-[2-methyl-4-[2-[3-methyl-4-(2-prop-2-enoyloxyethoxy)phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate
CID 59739112
2-[3-(2-prop-2-enoyloxyethoxycarbonylamino)propylcarbamoyloxy]ethyl prop-2-enoate
CID 87915817
4-[4-hydroxy-2-(4-prop-2-enoyloxybutoxy)phenoxy]butyl prop-2-enoate
CID 121338867
4-[2-[3-[2-(2-prop-2-enoyloxyethoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl prop-2-enoate
CID 122597569
2-(octoxycarbonylamino)ethyl prop-2-enoate
CID 101151020
4-(prop-2-enoylamino)butyl 3-[3,4-bis[4-(prop-2-enoylamino)butoxy]phenyl]prop-2-enoate
CID 54434842

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-tert-butyl-2-[2-(5-prop-2-enoyloxypentylcarbamoyloxy)ethoxy]phenoxy]ethoxycarbonylamino]pentyl prop-2-enoate?
The IUPAC name of 5-[2-[4-tert-butyl-2-[2-(5-prop-2-enoyloxypentylcarbamoyloxy)ethoxy]phenoxy]ethoxycarbonylamino]pentyl prop-2-enoate (CID 118331575) is 5-[2-[4-tert-butyl-2-[2-(5-prop-2-enoyloxypentylcarbamoyloxy)ethoxy]phenoxy]ethoxycarbonylamino]pentyl prop-2-enoate.
What is the SMILES notation for 5-[2-[4-tert-butyl-2-[2-(5-prop-2-enoyloxypentylcarbamoyloxy)ethoxy]phenoxy]ethoxycarbonylamino]pentyl prop-2-enoate?
The canonical SMILES for 5-[2-[4-tert-butyl-2-[2-(5-prop-2-enoyloxypentylcarbamoyloxy)ethoxy]phenoxy]ethoxycarbonylamino]pentyl prop-2-enoate is C=CC(=O)OCCCCCNC(=O)OCCOc1ccc(C(C)(C)C)cc1OCCOC(=O)NCCCCCOC(=O)C=C.
What is the InChIKey of 5-[2-[4-tert-butyl-2-[2-(5-prop-2-enoyloxypentylcarbamoyloxy)ethoxy]phenoxy]ethoxycarbonylamino]pentyl prop-2-enoate?
The InChIKey is YSOJPKCMFVJTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N2O10/c1-6-28(35)41-18-12-8-10-16-33-30(37)43-22-20-39-26-15-14-25(32(3,4)5)24-27(26)40-21-23-44-31(38)34-17-11-9-13-19-42-29(36)7-2/h6-7,14-15,24H,1-2,8-13,16-23H2,3-5H3,(H,33,37)(H,34,38).
What are the key properties of 5-[2-[4-tert-butyl-2-[2-(5-prop-2-enoyloxypentylcarbamoyloxy)ethoxy]phenoxy]ethoxycarbonylamino]pentyl prop-2-enoate?
5-[2-[4-tert-butyl-2-[2-(5-prop-2-enoyloxypentylcarbamoyloxy)ethoxy]phenoxy]ethoxycarbonylamino]pentyl prop-2-enoate has a molecular weight of 620.74 g/mol, XLogP of 4.99, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-tert-butyl-2-[2-(5-prop-2-enoyloxypentylcarbamoyloxy)ethoxy]phenoxy]ethoxycarbonylamino]pentyl prop-2-enoate is sourced from PubChem (CID 118331575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).