6-[[3-[(6-prop-2-enoyloxyhexoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]hexyl prop-2-enoate

C28H40N2O8 — CID 54000261

IUPAC6-[[3-[(6-prop-2-enoyloxyhexoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOC(=O)NCc1cccc(CNC(=O)OCCCCCCOC(=O)C=C)c1
InChIInChI=1S/C28H40N2O8/c1-3-25(31)35-16-9-5-7-11-18-37-27(33)29-21-23-14-13-15-24(20-23)22-30-28(34)38-19-12-8-6-10-17-36-26(32)4-2/h3-4,13-15,20H,1-2,5-12,16-19,21-22H2,(H,29,33)(H,30,34)
InChIKeyKLBMOTMWJLZWSL-UHFFFAOYSA-N
MW532.63 g/mol
LogP4.72
Rot. Bonds20

About 6-[[3-[(6-prop-2-enoyloxyhexoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]hexyl prop-2-enoate

6-[[3-[(6-prop-2-enoyloxyhexoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]hexyl prop-2-enoate (PubChem CID 54000261) has the molecular formula C28H40N2O8 and a molecular weight of 532.63 g/mol. Its IUPAC name is 6-[[3-[(6-prop-2-enoyloxyhexoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]hexyl prop-2-enoate.

Molecular Properties

Compound Name6-[[3-[(6-prop-2-enoyloxyhexoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]hexyl prop-2-enoate
PubChem CID54000261
Molecular FormulaC28H40N2O8
Molecular Weight532.63 g/mol
Exact Mass532.28
IUPAC Name6-[[3-[(6-prop-2-enoyloxyhexoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOC(=O)NCc1cccc(CNC(=O)OCCCCCCOC(=O)C=C)c1
InChIInChI=1S/C28H40N2O8/c1-3-25(31)35-16-9-5-7-11-18-37-27(33)29-21-23-14-13-15-24(20-23)22-30-28(34)38-19-12-8-6-10-17-36-26(32)4-2/h3-4,13-15,20H,1-2,5-12,16-19,21-22H2,(H,29,33)(H,30,34)
InChIKeyKLBMOTMWJLZWSL-UHFFFAOYSA-N
XLogP4.72
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.63
LogP ≤ 54.72
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-prop-2-enoyloxy-2-[[3-[[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]methyl]phenyl]methylcarbamoyloxymethyl]-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 134452923
4-[[3-[(2-prop-2-enoyloxyethoxyamino)methyl]phenyl]methylamino]oxybutyl prop-2-enoate
CID 122597611
6-[3-(6-hydroxyhexyl)phenyl]hexyl prop-2-enoate
CID 89073143
hept-6-enyl N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate
CID 170199403
3-(phenylmethoxycarbonylamino)propyl N-[[3-[[3-(phenylmethoxycarbonylamino)propoxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 118581814
3-[[3-[[3-(3-phenylpropanoyloxy)propoxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl 3-phenylpropanoate
CID 159969461
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
3-[6-(3-prop-2-enoyloxypropoxycarbonylamino)hexylcarbamoyloxy]propyl prop-2-enoate
CID 58975893
[3-phenoxy-2-[[3-[[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl] prop-2-enoate
CID 89212097
4-[2-[3-[2-(2-prop-2-enoyloxyethoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl prop-2-enoate
CID 122597569
2-(prop-2-enoylamino)ethyl N-benzylcarbamate
CID 166676407

Frequently Asked Questions

What is the IUPAC name of 6-[[3-[(6-prop-2-enoyloxyhexoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]hexyl prop-2-enoate?
The IUPAC name of 6-[[3-[(6-prop-2-enoyloxyhexoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]hexyl prop-2-enoate (CID 54000261) is 6-[[3-[(6-prop-2-enoyloxyhexoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]hexyl prop-2-enoate.
What is the SMILES notation for 6-[[3-[(6-prop-2-enoyloxyhexoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]hexyl prop-2-enoate?
The canonical SMILES for 6-[[3-[(6-prop-2-enoyloxyhexoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]hexyl prop-2-enoate is C=CC(=O)OCCCCCCOC(=O)NCc1cccc(CNC(=O)OCCCCCCOC(=O)C=C)c1.
What is the InChIKey of 6-[[3-[(6-prop-2-enoyloxyhexoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]hexyl prop-2-enoate?
The InChIKey is KLBMOTMWJLZWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O8/c1-3-25(31)35-16-9-5-7-11-18-37-27(33)29-21-23-14-13-15-24(20-23)22-30-28(34)38-19-12-8-6-10-17-36-26(32)4-2/h3-4,13-15,20H,1-2,5-12,16-19,21-22H2,(H,29,33)(H,30,34).
What are the key properties of 6-[[3-[(6-prop-2-enoyloxyhexoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]hexyl prop-2-enoate?
6-[[3-[(6-prop-2-enoyloxyhexoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]hexyl prop-2-enoate has a molecular weight of 532.63 g/mol, XLogP of 4.72, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[(6-prop-2-enoyloxyhexoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]hexyl prop-2-enoate is sourced from PubChem (CID 54000261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).