[3-(1-hydroxy-2-methylprop-2-enoxy)-2-(phenylcarbamoyloxy)propyl] 2-methylprop-2-enoate

C18H23NO6 — CID 89196005

IUPAC[3-(1-hydroxy-2-methylprop-2-enoxy)-2-(phenylcarbamoyloxy)propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(COC(O)C(=C)C)OC(=O)Nc1ccccc1
InChIInChI=1S/C18H23NO6/c1-12(2)16(20)23-10-15(11-24-17(21)13(3)4)25-18(22)19-14-8-6-5-7-9-14/h5-9,15-16,20H,1,3,10-11H2,2,4H3,(H,19,22)
InChIKeyRECFOZXCVFXVPM-UHFFFAOYSA-N
MW349.38 g/mol
LogP2.63
Rot. Bonds9

About [3-(1-hydroxy-2-methylprop-2-enoxy)-2-(phenylcarbamoyloxy)propyl] 2-methylprop-2-enoate

[3-(1-hydroxy-2-methylprop-2-enoxy)-2-(phenylcarbamoyloxy)propyl] 2-methylprop-2-enoate (PubChem CID 89196005) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is [3-(1-hydroxy-2-methylprop-2-enoxy)-2-(phenylcarbamoyloxy)propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-(1-hydroxy-2-methylprop-2-enoxy)-2-(phenylcarbamoyloxy)propyl] 2-methylprop-2-enoate
PubChem CID89196005
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Name[3-(1-hydroxy-2-methylprop-2-enoxy)-2-(phenylcarbamoyloxy)propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(COC(O)C(=C)C)OC(=O)Nc1ccccc1
InChIInChI=1S/C18H23NO6/c1-12(2)16(20)23-10-15(11-24-17(21)13(3)4)25-18(22)19-14-8-6-5-7-9-14/h5-9,15-16,20H,1,3,10-11H2,2,4H3,(H,19,22)
InChIKeyRECFOZXCVFXVPM-UHFFFAOYSA-N
XLogP2.63
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[[4-methyl-3-[[1-(2-methylprop-2-enoyloxy)-3-phenoxypropan-2-yl]oxycarbonylamino]phenyl]carbamoyloxy]-3-phenoxypropyl] 2-methylprop-2-enoate
CID 89215935
methyl 3-methyl-2-(phenylcarbamoyloxy)but-3-enoate
CID 22150990
[(2R)-3-hexadecoxy-2-(phenylcarbamoyloxy)propyl] N-phenylcarbamate
CID 71586856
[1-(3-methylbuta-1,3-dien-2-yloxy)-3-phenoxypropan-2-yl] N-[4-[[4-[[1-(3-methylbuta-1,3-dien-2-yloxy)-3-phenoxypropan-2-yl]oxycarbonylamino]phenyl]methyl]phenyl]carbamate
CID 89215929
3,5-bis(phenylcarbamoyloxy)pentyl N-phenylcarbamate
CID 20688817
1,3-dibenzhydryloxypropan-2-yl 2-methylprop-2-enoate
CID 175128575
(2-anilino-3,3-dimethylbutyl) 2-methylprop-2-enoate
CID 69412555
2-[[4-[[4-(butan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propyl 2-methylprop-2-enoate
CID 142512779
[3-(2-anilinoanilino)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 154035424
(1-hydroxy-3-phenoxypropan-2-yl) 2-methylprop-2-enoate;(2-hydroxy-3-phenoxypropyl) 2-methylprop-2-enoate
CID 160914554
[(2S)-3-(2-methylphenoxy)-2-[(4-methylphenyl)carbamoyloxy]propyl] N-(4-methylphenyl)carbamate
CID 92836608
[3-(2-methylphenoxy)-2-[(4-methylphenyl)carbamoyloxy]propyl] N-(4-methylphenyl)carbamate
CID 4155350

Frequently Asked Questions

What is the IUPAC name of [3-(1-hydroxy-2-methylprop-2-enoxy)-2-(phenylcarbamoyloxy)propyl] 2-methylprop-2-enoate?
The IUPAC name of [3-(1-hydroxy-2-methylprop-2-enoxy)-2-(phenylcarbamoyloxy)propyl] 2-methylprop-2-enoate (CID 89196005) is [3-(1-hydroxy-2-methylprop-2-enoxy)-2-(phenylcarbamoyloxy)propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-(1-hydroxy-2-methylprop-2-enoxy)-2-(phenylcarbamoyloxy)propyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-(1-hydroxy-2-methylprop-2-enoxy)-2-(phenylcarbamoyloxy)propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(COC(O)C(=C)C)OC(=O)Nc1ccccc1.
What is the InChIKey of [3-(1-hydroxy-2-methylprop-2-enoxy)-2-(phenylcarbamoyloxy)propyl] 2-methylprop-2-enoate?
The InChIKey is RECFOZXCVFXVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO6/c1-12(2)16(20)23-10-15(11-24-17(21)13(3)4)25-18(22)19-14-8-6-5-7-9-14/h5-9,15-16,20H,1,3,10-11H2,2,4H3,(H,19,22).
What are the key properties of [3-(1-hydroxy-2-methylprop-2-enoxy)-2-(phenylcarbamoyloxy)propyl] 2-methylprop-2-enoate?
[3-(1-hydroxy-2-methylprop-2-enoxy)-2-(phenylcarbamoyloxy)propyl] 2-methylprop-2-enoate has a molecular weight of 349.38 g/mol, XLogP of 2.63, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-hydroxy-2-methylprop-2-enoxy)-2-(phenylcarbamoyloxy)propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 89196005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).