[2-[2-[4-methyl-3-[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]phenyl]acetyl]oxy-3-phenoxypropyl] prop-2-enoate

C34H35NO10 — CID 157402057

IUPAC[2-[2-[4-methyl-3-[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]phenyl]acetyl]oxy-3-phenoxypropyl] prop-2-enoate
SMILESC=CC(=O)OCC(COc1ccccc1)OC(=O)Cc1ccc(C)c(NC(=O)OC(COC(=O)C=C)COc2ccccc2)c1
InChIInChI=1S/C34H35NO10/c1-4-31(36)42-22-28(20-40-26-12-8-6-9-13-26)44-33(38)19-25-17-16-24(3)30(18-25)35-34(39)45-29(23-43-32(37)5-2)21-41-27-14-10-7-11-15-27/h4-18,28-29H,1-2,19-23H2,3H3,(H,35,39)
InChIKeyKJQLPPFRACMGLO-UHFFFAOYSA-N
MW617.65 g/mol
LogP4.98
Rot. Bonds17

About [2-[2-[4-methyl-3-[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]phenyl]acetyl]oxy-3-phenoxypropyl] prop-2-enoate

[2-[2-[4-methyl-3-[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]phenyl]acetyl]oxy-3-phenoxypropyl] prop-2-enoate (PubChem CID 157402057) has the molecular formula C34H35NO10 and a molecular weight of 617.65 g/mol. Its IUPAC name is [2-[2-[4-methyl-3-[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]phenyl]acetyl]oxy-3-phenoxypropyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[2-[4-methyl-3-[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]phenyl]acetyl]oxy-3-phenoxypropyl] prop-2-enoate
PubChem CID157402057
Molecular FormulaC34H35NO10
Molecular Weight617.65 g/mol
Exact Mass617.23
IUPAC Name[2-[2-[4-methyl-3-[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]phenyl]acetyl]oxy-3-phenoxypropyl] prop-2-enoate
SMILESC=CC(=O)OCC(COc1ccccc1)OC(=O)Cc1ccc(C)c(NC(=O)OC(COC(=O)C=C)COc2ccccc2)c1
InChIInChI=1S/C34H35NO10/c1-4-31(36)42-22-28(20-40-26-12-8-6-9-13-26)44-33(38)19-25-17-16-24(3)30(18-25)35-34(39)45-29(23-43-32(37)5-2)21-41-27-14-10-7-11-15-27/h4-18,28-29H,1-2,19-23H2,3H3,(H,35,39)
InChIKeyKJQLPPFRACMGLO-UHFFFAOYSA-N
XLogP4.98
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.65
LogP ≤ 54.98
H-Bond Donors ≤ 51
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

[2-[[4-methyl-3-[[1-(2-methylprop-2-enoyloxy)-3-phenoxypropan-2-yl]oxycarbonylamino]phenyl]carbamoyloxy]-3-phenoxypropyl] 2-methylprop-2-enoate
CID 89215935
[3-phenoxy-2-[[3-[[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl] prop-2-enoate
CID 89212097
[2-[2-[4-methyl-3-[2-[1-(4-nona-1,3,5,7-tetraynylphenoxy)-3-prop-2-enoyloxypropan-2-yl]oxy-2-oxoethyl]phenyl]acetyl]oxy-3-(4-nona-1,3,5,7-tetraynylphenoxy)propyl] prop-2-enoate
CID 158178868
[2-[[3-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]-4-methylphenyl]carbamoyloxy]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate;[2-[3-[5-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]-1,3,3-trimethylcyclohexyl]propanoyloxy]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate;[3-phenoxy-2-[2-[3,3,5-trimethyl-5-[[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetyl]oxypropyl] prop-2-enoate
CID 161367544
2-[[hydroxy-[1-(3-methylphenoxy)-3-prop-2-enoyloxypropan-2-yl]oxymethyl]amino]ethyl prop-2-enoate
CID 123206070
[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
(1-ethoxy-3-phenoxypropan-2-yl) 4-prop-2-enoyloxybutanoate
CID 159802316
(2-amino-3-phenoxypropyl) prop-2-enoate
CID 69463364
4-[2,3-di(prop-2-enoyloxy)propoxy]benzoic acid
CID 122419882
[1-(4-benzylphenoxy)-3-methoxypropan-2-yl] prop-2-enoate
CID 142355257
[1-(4-ethoxybutoxy)-3-phenoxypropan-2-yl] 4-prop-2-enoyloxybutanoate
CID 159786744
[3-[4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]sulfanylphenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate
CID 59739137

Frequently Asked Questions

What is the IUPAC name of [2-[2-[4-methyl-3-[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]phenyl]acetyl]oxy-3-phenoxypropyl] prop-2-enoate?
The IUPAC name of [2-[2-[4-methyl-3-[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]phenyl]acetyl]oxy-3-phenoxypropyl] prop-2-enoate (CID 157402057) is [2-[2-[4-methyl-3-[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]phenyl]acetyl]oxy-3-phenoxypropyl] prop-2-enoate.
What is the SMILES notation for [2-[2-[4-methyl-3-[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]phenyl]acetyl]oxy-3-phenoxypropyl] prop-2-enoate?
The canonical SMILES for [2-[2-[4-methyl-3-[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]phenyl]acetyl]oxy-3-phenoxypropyl] prop-2-enoate is C=CC(=O)OCC(COc1ccccc1)OC(=O)Cc1ccc(C)c(NC(=O)OC(COC(=O)C=C)COc2ccccc2)c1.
What is the InChIKey of [2-[2-[4-methyl-3-[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]phenyl]acetyl]oxy-3-phenoxypropyl] prop-2-enoate?
The InChIKey is KJQLPPFRACMGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35NO10/c1-4-31(36)42-22-28(20-40-26-12-8-6-9-13-26)44-33(38)19-25-17-16-24(3)30(18-25)35-34(39)45-29(23-43-32(37)5-2)21-41-27-14-10-7-11-15-27/h4-18,28-29H,1-2,19-23H2,3H3,(H,35,39).
What are the key properties of [2-[2-[4-methyl-3-[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]phenyl]acetyl]oxy-3-phenoxypropyl] prop-2-enoate?
[2-[2-[4-methyl-3-[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]phenyl]acetyl]oxy-3-phenoxypropyl] prop-2-enoate has a molecular weight of 617.65 g/mol, XLogP of 4.98, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[4-methyl-3-[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]phenyl]acetyl]oxy-3-phenoxypropyl] prop-2-enoate is sourced from PubChem (CID 157402057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).