[2-[[3-[(2-ethylhexoxycarbonylamino)methyl]phenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate

C31H42N2O10 — CID 21124931

IUPAC[2-[[3-[(2-ethylhexoxycarbonylamino)methyl]phenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
SMILESC=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)Nc1cccc(CNC(=O)OCC(CC)CCCC)c1
InChIInChI=1S/C31H42N2O10/c1-6-11-13-23(7-2)18-39-29(37)32-17-24-14-12-15-25(16-24)33-30(38)43-22-31(19-40-26(34)8-3,20-41-27(35)9-4)21-42-28(36)10-5/h8-10,12,14-16,23H,3-7,11,13,17-22H2,1-2H3,(H,32,37)(H,33,38)
InChIKeyIRFFIHOBRFCCOL-UHFFFAOYSA-N
MW602.68 g/mol
LogP4.85
Rot. Bonds20

About [2-[[3-[(2-ethylhexoxycarbonylamino)methyl]phenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate

[2-[[3-[(2-ethylhexoxycarbonylamino)methyl]phenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate (PubChem CID 21124931) has the molecular formula C31H42N2O10 and a molecular weight of 602.68 g/mol. Its IUPAC name is [2-[[3-[(2-ethylhexoxycarbonylamino)methyl]phenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[[3-[(2-ethylhexoxycarbonylamino)methyl]phenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
PubChem CID21124931
Molecular FormulaC31H42N2O10
Molecular Weight602.68 g/mol
Exact Mass602.28
IUPAC Name[2-[[3-[(2-ethylhexoxycarbonylamino)methyl]phenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
SMILESC=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)Nc1cccc(CNC(=O)OCC(CC)CCCC)c1
InChIInChI=1S/C31H42N2O10/c1-6-11-13-23(7-2)18-39-29(37)32-17-24-14-12-15-25(16-24)33-30(38)43-22-31(19-40-26(34)8-3,20-41-27(35)9-4)21-42-28(36)10-5/h8-10,12,14-16,23H,3-7,11,13,17-22H2,1-2H3,(H,32,37)(H,33,38)
InChIKeyIRFFIHOBRFCCOL-UHFFFAOYSA-N
XLogP4.85
TPSA155.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.68
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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
2-ethylhexyl N-[[3-[[3-(3-propylcyclopentyl)propanoylamino]methyl]phenyl]methyl]carbamate
CID 71048576
[(2S)-2-ethylhexyl] prop-2-enoate
CID 6994086
2-ethylpentyl N-benzylcarbamate
CID 58269941
2-ethylhexyl N-naphthalen-1-ylcarbamate
CID 15066270
2-ethylhexyl N-[3-(2-pyridin-4-yl-1,3-thiazol-4-yl)phenyl]carbamate
CID 108748714
6-[[3-[(6-prop-2-enoyloxyhexoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]hexyl prop-2-enoate
CID 54000261
(2S)-2-amino-N-[3-(2-ethylhexoxymethyl)phenyl]propanamide;hydrochloride
CID 119306401
[2-[[3-methyl-4-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]phenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 90262231
N-[3-[[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111127738
sodium;2-ethylhexyl N-(2-ethylhexyl)carbamate;hydride
CID 175143259
ethyl N-[[3-(2-methylpropanoylamino)phenyl]methyl]carbamate
CID 60727389

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[(2-ethylhexoxycarbonylamino)methyl]phenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?
The IUPAC name of [2-[[3-[(2-ethylhexoxycarbonylamino)methyl]phenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate (CID 21124931) is [2-[[3-[(2-ethylhexoxycarbonylamino)methyl]phenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate.
What is the SMILES notation for [2-[[3-[(2-ethylhexoxycarbonylamino)methyl]phenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?
The canonical SMILES for [2-[[3-[(2-ethylhexoxycarbonylamino)methyl]phenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate is C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)Nc1cccc(CNC(=O)OCC(CC)CCCC)c1.
What is the InChIKey of [2-[[3-[(2-ethylhexoxycarbonylamino)methyl]phenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?
The InChIKey is IRFFIHOBRFCCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O10/c1-6-11-13-23(7-2)18-39-29(37)32-17-24-14-12-15-25(16-24)33-30(38)43-22-31(19-40-26(34)8-3,20-41-27(35)9-4)21-42-28(36)10-5/h8-10,12,14-16,23H,3-7,11,13,17-22H2,1-2H3,(H,32,37)(H,33,38).
What are the key properties of [2-[[3-[(2-ethylhexoxycarbonylamino)methyl]phenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?
[2-[[3-[(2-ethylhexoxycarbonylamino)methyl]phenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate has a molecular weight of 602.68 g/mol, XLogP of 4.85, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-[(2-ethylhexoxycarbonylamino)methyl]phenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate is sourced from PubChem (CID 21124931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).