[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

C43H46N2O8 — CID 89215929

IUPAC[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
SMILESC=C(C)C(=C)OCC(COc1ccccc1)OC(=O)Nc1ccc(Cc2ccc(NC(=O)OC(COC(=C)C(=C)C)COc3ccccc3)cc2)cc1
InChIInChI=1S/C43H46N2O8/c1-30(2)32(5)48-26-40(28-50-38-13-9-7-10-14-38)52-42(46)44-36-21-17-34(18-22-36)25-35-19-23-37(24-20-35)45-43(47)53-41(27-49-33(6)31(3)4)29-51-39-15-11-8-12-16-39/h7-24,40-41H,1,3,5-6,25-29H2,2,4H3,(H,44,46)(H,45,47)
InChIKeyYKCICQDEWUHTOR-UHFFFAOYSA-N
MW718.85 g/mol
LogP9.48
Rot. Bonds20

About [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

[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 (PubChem CID 89215929) has the molecular formula C43H46N2O8 and a molecular weight of 718.85 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID89215929
Molecular FormulaC43H46N2O8
Molecular Weight718.85 g/mol
Exact Mass718.33
IUPAC Name[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
SMILESC=C(C)C(=C)OCC(COc1ccccc1)OC(=O)Nc1ccc(Cc2ccc(NC(=O)OC(COC(=C)C(=C)C)COc3ccccc3)cc2)cc1
InChIInChI=1S/C43H46N2O8/c1-30(2)32(5)48-26-40(28-50-38-13-9-7-10-14-38)52-42(46)44-36-21-17-34(18-22-36)25-35-19-23-37(24-20-35)45-43(47)53-41(27-49-33(6)31(3)4)29-51-39-15-11-8-12-16-39/h7-24,40-41H,1,3,5-6,25-29H2,2,4H3,(H,44,46)(H,45,47)
InChIKeyYKCICQDEWUHTOR-UHFFFAOYSA-N
XLogP9.48
TPSA113.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.85
LogP ≤ 59.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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
[(2S)-1-chloro-3-phenoxypropan-2-yl] N-(4-chlorophenyl)carbamate
CID 27161633
[3-(1-hydroxy-2-methylprop-2-enoxy)-2-(phenylcarbamoyloxy)propyl] 2-methylprop-2-enoate
CID 89196005
2-[[4-[[4-(butan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propyl 2-methylprop-2-enoate
CID 142512779
[2-(phenylcarbamoyloxy)-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propyl] N-phenylcarbamate
CID 24843342
[(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
[2-[2-[4-methyl-3-[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]phenyl]acetyl]oxy-3-phenoxypropyl] prop-2-enoate
CID 157402057
2-[[4-[[4-[1-[2-[[4-[[4-(1-methoxypropan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propoxy]propan-2-yloxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propyl 2-methylprop-2-enoate
CID 137397383
[3-[2-(2-methylprop-2-enoyloxy)-3-phenoxypropoxy]phenyl]methyl 2-methylprop-2-enoate
CID 118333770
[1-(4-benzylphenoxy)-3-methoxypropan-2-yl] prop-2-enoate
CID 142355257
2-[2-[4-[[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxycarbonylamino]phenyl]methyl]phenyl]acetyl]oxyethyl 2-methylprop-2-enoate
CID 165046610

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C(C)C(=C)OCC(COc1ccccc1)OC(=O)Nc1ccc(Cc2ccc(NC(=O)OC(COC(=C)C(=C)C)COc3ccccc3)cc2)cc1.
What is the InChIKey of [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?
The InChIKey is YKCICQDEWUHTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46N2O8/c1-30(2)32(5)48-26-40(28-50-38-13-9-7-10-14-38)52-42(46)44-36-21-17-34(18-22-36)25-35-19-23-37(24-20-35)45-43(47)53-41(27-49-33(6)31(3)4)29-51-39-15-11-8-12-16-39/h7-24,40-41H,1,3,5-6,25-29H2,2,4H3,(H,44,46)(H,45,47).
What are the key properties of [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?
[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 has a molecular weight of 718.85 g/mol, XLogP of 9.48, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 89215929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).