2-bromo-1-(2-phenoxyphenyl)ethanone;tert-butyl N-[2-oxo-2-(2-phenoxyphenyl)ethyl]carbamate;N-formyl-N-[2-oxo-2-(2-phenoxyphenyl)ethyl]formamide

C49H45BrN2O10 — CID 159322672

IUPAC2-bromo-1-(2-phenoxyphenyl)ethanone;tert-butyl N-[2-oxo-2-(2-phenoxyphenyl)ethyl]carbamate;N-formyl-N-[2-oxo-2-(2-phenoxyphenyl)ethyl]formamide
SMILESCC(C)(C)OC(=O)NCC(=O)c1ccccc1Oc1ccccc1.O=C(CBr)c1ccccc1Oc1ccccc1.O=CN(C=O)CC(=O)c1ccccc1Oc1ccccc1
InChIInChI=1S/C19H21NO4.C16H13NO4.C14H11BrO2/c1-19(2,3)24-18(22)20-13-16(21)15-11-7-8-12-17(15)23-14-9-5-4-6-10-14;18-11-17(12-19)10-15(20)14-8-4-5-9-16(14)21-13-6-2-1-3-7-13;15-10-13(16)12-8-4-5-9-14(12)17-11-6-2-1-3-7-11/h4-12H,13H2,1-3H3,(H,20,22);1-9,11-12H,10H2;1-9H,10H2
InChIKeyLDYSTIAJSFXHHE-UHFFFAOYSA-N
MW901.81 g/mol
LogP10.52
Rot. Bonds16

About 2-bromo-1-(2-phenoxyphenyl)ethanone;tert-butyl N-[2-oxo-2-(2-phenoxyphenyl)ethyl]carbamate;N-formyl-N-[2-oxo-2-(2-phenoxyphenyl)ethyl]formamide

2-bromo-1-(2-phenoxyphenyl)ethanone;tert-butyl N-[2-oxo-2-(2-phenoxyphenyl)ethyl]carbamate;N-formyl-N-[2-oxo-2-(2-phenoxyphenyl)ethyl]formamide (PubChem CID 159322672) has the molecular formula C49H45BrN2O10 and a molecular weight of 901.81 g/mol. Its IUPAC name is 2-bromo-1-(2-phenoxyphenyl)ethanone;tert-butyl N-[2-oxo-2-(2-phenoxyphenyl)ethyl]carbamate;N-formyl-N-[2-oxo-2-(2-phenoxyphenyl)ethyl]formamide.

Molecular Properties

Compound Name2-bromo-1-(2-phenoxyphenyl)ethanone;tert-butyl N-[2-oxo-2-(2-phenoxyphenyl)ethyl]carbamate;N-formyl-N-[2-oxo-2-(2-phenoxyphenyl)ethyl]formamide
PubChem CID159322672
Molecular FormulaC49H45BrN2O10
Molecular Weight901.81 g/mol
Exact Mass900.23
IUPAC Name2-bromo-1-(2-phenoxyphenyl)ethanone;tert-butyl N-[2-oxo-2-(2-phenoxyphenyl)ethyl]carbamate;N-formyl-N-[2-oxo-2-(2-phenoxyphenyl)ethyl]formamide
SMILESCC(C)(C)OC(=O)NCC(=O)c1ccccc1Oc1ccccc1.O=C(CBr)c1ccccc1Oc1ccccc1.O=CN(C=O)CC(=O)c1ccccc1Oc1ccccc1
InChIInChI=1S/C19H21NO4.C16H13NO4.C14H11BrO2/c1-19(2,3)24-18(22)20-13-16(21)15-11-7-8-12-17(15)23-14-9-5-4-6-10-14;18-11-17(12-19)10-15(20)14-8-4-5-9-16(14)21-13-6-2-1-3-7-13;15-10-13(16)12-8-4-5-9-14(12)17-11-6-2-1-3-7-11/h4-12H,13H2,1-3H3,(H,20,22);1-9,11-12H,10H2;1-9H,10H2
InChIKeyLDYSTIAJSFXHHE-UHFFFAOYSA-N
XLogP10.52
TPSA154.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.81
LogP ≤ 510.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[[2-(2-bromophenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 89494811
N-formyl-N-[2-(2-methoxyphenyl)-2-oxoethyl]formamide
CID 86593207
tert-butyl (2R)-2-acetyl-4-oxo-4-(2-phenoxyphenyl)butanoate
CID 124677420
tert-butyl (2S)-2-acetyl-4-oxo-4-(2-phenoxyphenyl)butanoate
CID 124677421
tert-butyl N-[2-(2-nitrophenyl)-2-oxoethyl]carbamate
CID 10731418
tert-butyl N-[2-(2-fluoro-3-pyridinyl)-2-oxoethyl]carbamate
CID 54052137
tert-butyl N-[2-[(4-phenoxybenzoyl)amino]ethyl]carbamate
CID 16735191
tert-butyl N-[2-[N-(dimethylcarbamoyl)anilino]-2-oxoethyl]carbamate
CID 69441199
tert-butyl N-[2-(1H-indol-7-yl)-2-oxoethyl]carbamate
CID 161271354
tert-butyl N-[4-oxo-4-(2-phenoxy-3-pyridinyl)butyl]carbamate
CID 102539566
tert-butyl N-[2-[(2-hydroxybenzoyl)amino]ethyl]carbamate
CID 47456092
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2-phenoxyphenyl)ethanone;tert-butyl N-[2-oxo-2-(2-phenoxyphenyl)ethyl]carbamate;N-formyl-N-[2-oxo-2-(2-phenoxyphenyl)ethyl]formamide?
The IUPAC name of 2-bromo-1-(2-phenoxyphenyl)ethanone;tert-butyl N-[2-oxo-2-(2-phenoxyphenyl)ethyl]carbamate;N-formyl-N-[2-oxo-2-(2-phenoxyphenyl)ethyl]formamide (CID 159322672) is 2-bromo-1-(2-phenoxyphenyl)ethanone;tert-butyl N-[2-oxo-2-(2-phenoxyphenyl)ethyl]carbamate;N-formyl-N-[2-oxo-2-(2-phenoxyphenyl)ethyl]formamide.
What is the SMILES notation for 2-bromo-1-(2-phenoxyphenyl)ethanone;tert-butyl N-[2-oxo-2-(2-phenoxyphenyl)ethyl]carbamate;N-formyl-N-[2-oxo-2-(2-phenoxyphenyl)ethyl]formamide?
The canonical SMILES for 2-bromo-1-(2-phenoxyphenyl)ethanone;tert-butyl N-[2-oxo-2-(2-phenoxyphenyl)ethyl]carbamate;N-formyl-N-[2-oxo-2-(2-phenoxyphenyl)ethyl]formamide is CC(C)(C)OC(=O)NCC(=O)c1ccccc1Oc1ccccc1.O=C(CBr)c1ccccc1Oc1ccccc1.O=CN(C=O)CC(=O)c1ccccc1Oc1ccccc1.
What is the InChIKey of 2-bromo-1-(2-phenoxyphenyl)ethanone;tert-butyl N-[2-oxo-2-(2-phenoxyphenyl)ethyl]carbamate;N-formyl-N-[2-oxo-2-(2-phenoxyphenyl)ethyl]formamide?
The InChIKey is LDYSTIAJSFXHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4.C16H13NO4.C14H11BrO2/c1-19(2,3)24-18(22)20-13-16(21)15-11-7-8-12-17(15)23-14-9-5-4-6-10-14;18-11-17(12-19)10-15(20)14-8-4-5-9-16(14)21-13-6-2-1-3-7-13;15-10-13(16)12-8-4-5-9-14(12)17-11-6-2-1-3-7-11/h4-12H,13H2,1-3H3,(H,20,22);1-9,11-12H,10H2;1-9H,10H2.
What are the key properties of 2-bromo-1-(2-phenoxyphenyl)ethanone;tert-butyl N-[2-oxo-2-(2-phenoxyphenyl)ethyl]carbamate;N-formyl-N-[2-oxo-2-(2-phenoxyphenyl)ethyl]formamide?
2-bromo-1-(2-phenoxyphenyl)ethanone;tert-butyl N-[2-oxo-2-(2-phenoxyphenyl)ethyl]carbamate;N-formyl-N-[2-oxo-2-(2-phenoxyphenyl)ethyl]formamide has a molecular weight of 901.81 g/mol, XLogP of 10.52, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2-phenoxyphenyl)ethanone;tert-butyl N-[2-oxo-2-(2-phenoxyphenyl)ethyl]carbamate;N-formyl-N-[2-oxo-2-(2-phenoxyphenyl)ethyl]formamide is sourced from PubChem (CID 159322672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).