2-bromo-1-(4-phenylmethoxyphenyl)ethanone;tert-butyl N-butyl-N-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]carbamate

C39H44BrNO6 — CID 159063353

IUPAC2-bromo-1-(4-phenylmethoxyphenyl)ethanone;tert-butyl N-butyl-N-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]carbamate
SMILESCCCCN(CC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)OC(C)(C)C.O=C(CBr)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C24H31NO4.C15H13BrO2/c1-5-6-16-25(23(27)29-24(2,3)4)17-22(26)20-12-14-21(15-13-20)28-18-19-10-8-7-9-11-19;16-10-15(17)13-6-8-14(9-7-13)18-11-12-4-2-1-3-5-12/h7-15H,5-6,16-18H2,1-4H3;1-9H,10-11H2
InChIKeyJYTCLRALDWRFOK-UHFFFAOYSA-N
MW702.69 g/mol
LogP9.33
Rot. Bonds14

About 2-bromo-1-(4-phenylmethoxyphenyl)ethanone;tert-butyl N-butyl-N-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]carbamate

2-bromo-1-(4-phenylmethoxyphenyl)ethanone;tert-butyl N-butyl-N-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]carbamate (PubChem CID 159063353) has the molecular formula C39H44BrNO6 and a molecular weight of 702.69 g/mol. Its IUPAC name is 2-bromo-1-(4-phenylmethoxyphenyl)ethanone;tert-butyl N-butyl-N-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]carbamate.

Molecular Properties

Compound Name2-bromo-1-(4-phenylmethoxyphenyl)ethanone;tert-butyl N-butyl-N-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]carbamate
PubChem CID159063353
Molecular FormulaC39H44BrNO6
Molecular Weight702.69 g/mol
Exact Mass701.24
IUPAC Name2-bromo-1-(4-phenylmethoxyphenyl)ethanone;tert-butyl N-butyl-N-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]carbamate
SMILESCCCCN(CC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)OC(C)(C)C.O=C(CBr)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C24H31NO4.C15H13BrO2/c1-5-6-16-25(23(27)29-24(2,3)4)17-22(26)20-12-14-21(15-13-20)28-18-19-10-8-7-9-11-19;16-10-15(17)13-6-8-14(9-7-13)18-11-12-4-2-1-3-5-12/h7-15H,5-6,16-18H2,1-4H3;1-9H,10-11H2
InChIKeyJYTCLRALDWRFOK-UHFFFAOYSA-N
XLogP9.33
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.69
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] 2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 130415211
2-bromo-1-(4-butoxyphenyl)ethanone
CID 11288719
[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]-[(2S)-pentan-2-yl]carbamic acid
CID 138473113
[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]-[(2R)-pentan-2-yl]carbamic acid
CID 155069323
2-bromo-1-(3-bromo-5-phenylmethoxyphenyl)ethanone
CID 139225242
tert-butyl N-[(3-bromo-5-phenylmethoxyphenyl)methyl]-N-ethylcarbamate
CID 176508288
4-phenylmethoxybenzoic acid
CID 68896574
benzyl-[2-[4-(2-bromoacetyl)phenoxy]ethyl]carbamic acid
CID 87975326
N,N-diethyl-4-phenylmethoxybenzamide
CID 4958372
2-bromo-1-(4-decoxyphenyl)ethanone
CID 13435454
2,2-dimethyl-1-(4-phenylmethoxyphenyl)propan-1-one
CID 14125672
2-bromo-1-(4-butoxy-2-phenylmethoxyphenyl)ethanone
CID 139559458

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-phenylmethoxyphenyl)ethanone;tert-butyl N-butyl-N-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]carbamate?
The IUPAC name of 2-bromo-1-(4-phenylmethoxyphenyl)ethanone;tert-butyl N-butyl-N-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]carbamate (CID 159063353) is 2-bromo-1-(4-phenylmethoxyphenyl)ethanone;tert-butyl N-butyl-N-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]carbamate.
What is the SMILES notation for 2-bromo-1-(4-phenylmethoxyphenyl)ethanone;tert-butyl N-butyl-N-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]carbamate?
The canonical SMILES for 2-bromo-1-(4-phenylmethoxyphenyl)ethanone;tert-butyl N-butyl-N-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]carbamate is CCCCN(CC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)OC(C)(C)C.O=C(CBr)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 2-bromo-1-(4-phenylmethoxyphenyl)ethanone;tert-butyl N-butyl-N-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]carbamate?
The InChIKey is JYTCLRALDWRFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4.C15H13BrO2/c1-5-6-16-25(23(27)29-24(2,3)4)17-22(26)20-12-14-21(15-13-20)28-18-19-10-8-7-9-11-19;16-10-15(17)13-6-8-14(9-7-13)18-11-12-4-2-1-3-5-12/h7-15H,5-6,16-18H2,1-4H3;1-9H,10-11H2.
What are the key properties of 2-bromo-1-(4-phenylmethoxyphenyl)ethanone;tert-butyl N-butyl-N-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]carbamate?
2-bromo-1-(4-phenylmethoxyphenyl)ethanone;tert-butyl N-butyl-N-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]carbamate has a molecular weight of 702.69 g/mol, XLogP of 9.33, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-phenylmethoxyphenyl)ethanone;tert-butyl N-butyl-N-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]carbamate is sourced from PubChem (CID 159063353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).