[1-[[1-(4-chlorophenyl)-4-oxo-4-phenylmethoxybutyl]carbamoyloxy]-2-methylpropyl] benzoate

C29H30ClNO6 — CID 66754059

IUPAC[1-[[1-(4-chlorophenyl)-4-oxo-4-phenylmethoxybutyl]carbamoyloxy]-2-methylpropyl] benzoate
SMILESCC(C)C(OC(=O)NC(CCC(=O)OCc1ccccc1)c1ccc(Cl)cc1)OC(=O)c1ccccc1
InChIInChI=1S/C29H30ClNO6/c1-20(2)28(36-27(33)23-11-7-4-8-12-23)37-29(34)31-25(22-13-15-24(30)16-14-22)17-18-26(32)35-19-21-9-5-3-6-10-21/h3-16,20,25,28H,17-19H2,1-2H3,(H,31,34)
InChIKeyQLARSUGEOPRJQB-UHFFFAOYSA-N
MW524.01 g/mol
LogP6.47
Rot. Bonds11

About [1-[[1-(4-chlorophenyl)-4-oxo-4-phenylmethoxybutyl]carbamoyloxy]-2-methylpropyl] benzoate

[1-[[1-(4-chlorophenyl)-4-oxo-4-phenylmethoxybutyl]carbamoyloxy]-2-methylpropyl] benzoate (PubChem CID 66754059) has the molecular formula C29H30ClNO6 and a molecular weight of 524.01 g/mol. Its IUPAC name is [1-[[1-(4-chlorophenyl)-4-oxo-4-phenylmethoxybutyl]carbamoyloxy]-2-methylpropyl] benzoate.

Molecular Properties

Compound Name[1-[[1-(4-chlorophenyl)-4-oxo-4-phenylmethoxybutyl]carbamoyloxy]-2-methylpropyl] benzoate
PubChem CID66754059
Molecular FormulaC29H30ClNO6
Molecular Weight524.01 g/mol
Exact Mass523.18
IUPAC Name[1-[[1-(4-chlorophenyl)-4-oxo-4-phenylmethoxybutyl]carbamoyloxy]-2-methylpropyl] benzoate
SMILESCC(C)C(OC(=O)NC(CCC(=O)OCc1ccccc1)c1ccc(Cl)cc1)OC(=O)c1ccccc1
InChIInChI=1S/C29H30ClNO6/c1-20(2)28(36-27(33)23-11-7-4-8-12-23)37-29(34)31-25(22-13-15-24(30)16-14-22)17-18-26(32)35-19-21-9-5-3-6-10-21/h3-16,20,25,28H,17-19H2,1-2H3,(H,31,34)
InChIKeyQLARSUGEOPRJQB-UHFFFAOYSA-N
XLogP6.47
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.01
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(1-benzoyloxy-2-methylpropoxy)carbonylamino]-4-(4-chlorophenyl)butanoic acid
CID 66842256
benzyl 4-(4-chlorophenyl)-4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate
CID 67328003
benzyl 4-(acetyloxymethoxycarbonylamino)-4-(4-chlorophenyl)butanoate
CID 66755418
benzyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608690
sodium 4-(4-chlorophenyl)-4-[(2-methyl-1-propanoyloxypropoxy)carbonylamino]butanoate
CID 66753375
(4-chlorophenyl)methyl 3-benzamido-3-phenylpropanoate
CID 18277631
4-(4-chlorophenyl)-4-[(2-phenylacetyl)oxymethoxycarbonylamino]butanoic acid
CID 66754273
5-oxo-5-phenylmethoxy-2-(propan-2-yloxycarbonylamino)pentanoic acid
CID 143664209
benzyl (3S)-4-(4-chlorophenyl)-3-methyl-4-oxobutanoate
CID 58237519
benzyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-chlorophenyl)ethyl]carbamate
CID 150347845
benzyl N-[1-(4-chlorophenyl)-1-hydroxypropan-2-yl]carbamate
CID 67105648
benzyl N-[(2S)-1-[1-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55929771

Frequently Asked Questions

What is the IUPAC name of [1-[[1-(4-chlorophenyl)-4-oxo-4-phenylmethoxybutyl]carbamoyloxy]-2-methylpropyl] benzoate?
The IUPAC name of [1-[[1-(4-chlorophenyl)-4-oxo-4-phenylmethoxybutyl]carbamoyloxy]-2-methylpropyl] benzoate (CID 66754059) is [1-[[1-(4-chlorophenyl)-4-oxo-4-phenylmethoxybutyl]carbamoyloxy]-2-methylpropyl] benzoate.
What is the SMILES notation for [1-[[1-(4-chlorophenyl)-4-oxo-4-phenylmethoxybutyl]carbamoyloxy]-2-methylpropyl] benzoate?
The canonical SMILES for [1-[[1-(4-chlorophenyl)-4-oxo-4-phenylmethoxybutyl]carbamoyloxy]-2-methylpropyl] benzoate is CC(C)C(OC(=O)NC(CCC(=O)OCc1ccccc1)c1ccc(Cl)cc1)OC(=O)c1ccccc1.
What is the InChIKey of [1-[[1-(4-chlorophenyl)-4-oxo-4-phenylmethoxybutyl]carbamoyloxy]-2-methylpropyl] benzoate?
The InChIKey is QLARSUGEOPRJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClNO6/c1-20(2)28(36-27(33)23-11-7-4-8-12-23)37-29(34)31-25(22-13-15-24(30)16-14-22)17-18-26(32)35-19-21-9-5-3-6-10-21/h3-16,20,25,28H,17-19H2,1-2H3,(H,31,34).
What are the key properties of [1-[[1-(4-chlorophenyl)-4-oxo-4-phenylmethoxybutyl]carbamoyloxy]-2-methylpropyl] benzoate?
[1-[[1-(4-chlorophenyl)-4-oxo-4-phenylmethoxybutyl]carbamoyloxy]-2-methylpropyl] benzoate has a molecular weight of 524.01 g/mol, XLogP of 6.47, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-(4-chlorophenyl)-4-oxo-4-phenylmethoxybutyl]carbamoyloxy]-2-methylpropyl] benzoate is sourced from PubChem (CID 66754059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).