[3-[5-bromo-2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]-1,1-diphenylpropan-2-yl]carbamic acid

C31H26BrN3O5 — CID 130406747

IUPAC[3-[5-bromo-2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]-1,1-diphenylpropan-2-yl]carbamic acid
SMILESO=C(O)NC(Cn1c(Br)cnc1-c1occc(=O)c1OCc1ccccc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H26BrN3O5/c32-26-18-33-30(29-28(25(36)16-17-39-29)40-20-21-10-4-1-5-11-21)35(26)19-24(34-31(37)38)27(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-18,24,27,34H,19-20H2,(H,37,38)
InChIKeyNQBPICSJYUSSOV-UHFFFAOYSA-N
MW600.47 g/mol
LogP6.31
Rot. Bonds10

About [3-[5-bromo-2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]-1,1-diphenylpropan-2-yl]carbamic acid

[3-[5-bromo-2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]-1,1-diphenylpropan-2-yl]carbamic acid (PubChem CID 130406747) has the molecular formula C31H26BrN3O5 and a molecular weight of 600.47 g/mol. Its IUPAC name is [3-[5-bromo-2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]-1,1-diphenylpropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[3-[5-bromo-2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]-1,1-diphenylpropan-2-yl]carbamic acid
PubChem CID130406747
Molecular FormulaC31H26BrN3O5
Molecular Weight600.47 g/mol
Exact Mass599.11
IUPAC Name[3-[5-bromo-2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]-1,1-diphenylpropan-2-yl]carbamic acid
SMILESO=C(O)NC(Cn1c(Br)cnc1-c1occc(=O)c1OCc1ccccc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H26BrN3O5/c32-26-18-33-30(29-28(25(36)16-17-39-29)40-20-21-10-4-1-5-11-21)35(26)19-24(34-31(37)38)27(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-18,24,27,34H,19-20H2,(H,37,38)
InChIKeyNQBPICSJYUSSOV-UHFFFAOYSA-N
XLogP6.31
TPSA106.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.47
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-3-[5-iodo-2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]-1,1-diphenylpropan-2-yl] N-tert-butylcarbamate
CID 175128627
2-[1-[(2S)-2-amino-3,3-diphenylpropyl]imidazol-2-yl]-3-phenylmethoxypyran-4-one
CID 130406659
tert-butyl (3S)-3-[[2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]methyl]-4,4-diphenylbutanoate
CID 162089490
2-methyl-3-phenylmethoxypyran-4-one
CID 1490119
tert-butyl N-[3-[2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]-1,1-diphenylprop-1-en-2-yl]carbamate
CID 175131636
benzyl N-[(2S)-3-(1,3-dioxoisoindol-2-yl)-1,1-diphenylpropan-2-yl]carbamate
CID 58067100
(8S)-8-benzhydryl-13-hydroxy-5-(trifluoromethyl)-3,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one;copper;2-[5-iodo-1-[(2S)-2-methyl-3,3-diphenylpropyl]imidazol-2-yl]-3-phenylmethoxypyran-4-one;2-[1-[(2S)-2-methyl-3,3-diphenylpropyl]imidazol-2-yl]-3-phenylmethoxypyran-4-one;2-[1-[(2S)-2-methyl-3,3-diphenylpropyl]-5-(trifluoromethyl)imidazol-2-yl]-3-phenylmethoxypyran-4-one;1,10-phenanthroline-1,10-diide;trifluoromethane
CID 158840401
5-O-ethyl 2-O-methyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate
CID 129129992
2-[hydroxy(thiophen-2-yl)methyl]-3-phenylmethoxypyran-4-one
CID 21474413
1-[(2S)-2-hydroxy-2-phenylethyl]-2-methyl-3-phenylmethoxypyridin-4-one
CID 170560126
2-[[1-(aminomethyl)cyclopropyl]-hydroxymethyl]-3-phenylmethoxypyran-4-one
CID 166874307
methyl 5-ethyl-4-oxo-3-phenylmethoxypyran-2-carboxylate
CID 58067095

Frequently Asked Questions

What is the IUPAC name of [3-[5-bromo-2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]-1,1-diphenylpropan-2-yl]carbamic acid?
The IUPAC name of [3-[5-bromo-2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]-1,1-diphenylpropan-2-yl]carbamic acid (CID 130406747) is [3-[5-bromo-2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]-1,1-diphenylpropan-2-yl]carbamic acid.
What is the SMILES notation for [3-[5-bromo-2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]-1,1-diphenylpropan-2-yl]carbamic acid?
The canonical SMILES for [3-[5-bromo-2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]-1,1-diphenylpropan-2-yl]carbamic acid is O=C(O)NC(Cn1c(Br)cnc1-c1occc(=O)c1OCc1ccccc1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of [3-[5-bromo-2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]-1,1-diphenylpropan-2-yl]carbamic acid?
The InChIKey is NQBPICSJYUSSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26BrN3O5/c32-26-18-33-30(29-28(25(36)16-17-39-29)40-20-21-10-4-1-5-11-21)35(26)19-24(34-31(37)38)27(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-18,24,27,34H,19-20H2,(H,37,38).
What are the key properties of [3-[5-bromo-2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]-1,1-diphenylpropan-2-yl]carbamic acid?
[3-[5-bromo-2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]-1,1-diphenylpropan-2-yl]carbamic acid has a molecular weight of 600.47 g/mol, XLogP of 6.31, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-bromo-2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]-1,1-diphenylpropan-2-yl]carbamic acid is sourced from PubChem (CID 130406747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).