2-[[4-[[4-(butan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propyl 2-methylprop-2-enoate

C26H32N2O6 — CID 142512779

IUPAC2-[[4-[[4-(butan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)OC(=O)Nc1ccc(Cc2ccc(NC(=O)OC(C)CC)cc2)cc1
InChIInChI=1S/C26H32N2O6/c1-6-18(4)33-25(30)27-22-11-7-20(8-12-22)15-21-9-13-23(14-10-21)28-26(31)34-19(5)16-32-24(29)17(2)3/h7-14,18-19H,2,6,15-16H2,1,3-5H3,(H,27,30)(H,28,31)
InChIKeyGAHGSKBJADPREY-UHFFFAOYSA-N
MW468.55 g/mol
LogP5.68
Rot. Bonds10

About 2-[[4-[[4-(butan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propyl 2-methylprop-2-enoate

2-[[4-[[4-(butan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propyl 2-methylprop-2-enoate (PubChem CID 142512779) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is 2-[[4-[[4-(butan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[4-[[4-(butan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propyl 2-methylprop-2-enoate
PubChem CID142512779
Molecular FormulaC26H32N2O6
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC Name2-[[4-[[4-(butan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)OC(=O)Nc1ccc(Cc2ccc(NC(=O)OC(C)CC)cc2)cc1
InChIInChI=1S/C26H32N2O6/c1-6-18(4)33-25(30)27-22-11-7-20(8-12-22)15-21-9-13-23(14-10-21)28-26(31)34-19(5)16-32-24(29)17(2)3/h7-14,18-19H,2,6,15-16H2,1,3-5H3,(H,27,30)(H,28,31)
InChIKeyGAHGSKBJADPREY-UHFFFAOYSA-N
XLogP5.68
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[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
1-[4-[[4-[2-(2-methylprop-2-enoyloxy)propoxycarbonyloxyamino]phenyl]methyl]anilino]oxycarbonyloxypropan-2-yl 2-methylprop-2-enoate
CID 88527554
[(2S)-butan-2-yl] N-(4-chlorophenyl)carbamate
CID 124748954
[(2S)-butan-2-yl] N-(4-bromophenyl)carbamate
CID 124750280
2-[(4-ethylphenyl)carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 155719005
[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
2-[2-[4-[[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxycarbonylamino]phenyl]methyl]phenyl]acetyl]oxyethyl 2-methylprop-2-enoate
CID 165046610
2-[[(Z)-but-2-en-2-yl]carbamoyloxy]propyl 2-methylprop-2-enoate
CID 142512774
2-(2-methylpentan-2-ylcarbamoyloxy)propyl 2-methylprop-2-enoate
CID 122555482
2-(hexylcarbamoyloxy)propyl 2-methylprop-2-enoate
CID 122555611
2-[6-(methylamino)hexylcarbamoyloxy]propyl 2-methylprop-2-enoate
CID 154948695
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-heptatetracontafluorohexacosan-2-yl N-[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-heptatetracontafluorohexacosan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate
CID 101304155

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-(butan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[4-[[4-(butan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propyl 2-methylprop-2-enoate (CID 142512779) is 2-[[4-[[4-(butan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[4-[[4-(butan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[4-[[4-(butan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC(C)OC(=O)Nc1ccc(Cc2ccc(NC(=O)OC(C)CC)cc2)cc1.
What is the InChIKey of 2-[[4-[[4-(butan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propyl 2-methylprop-2-enoate?
The InChIKey is GAHGSKBJADPREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O6/c1-6-18(4)33-25(30)27-22-11-7-20(8-12-22)15-21-9-13-23(14-10-21)28-26(31)34-19(5)16-32-24(29)17(2)3/h7-14,18-19H,2,6,15-16H2,1,3-5H3,(H,27,30)(H,28,31).
What are the key properties of 2-[[4-[[4-(butan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propyl 2-methylprop-2-enoate?
2-[[4-[[4-(butan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propyl 2-methylprop-2-enoate has a molecular weight of 468.55 g/mol, XLogP of 5.68, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-(butan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 142512779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).