tert-butyl 2-[[5-(bromomethoxy)-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate

C32H30BrNO5 — CID 142764678

IUPACtert-butyl 2-[[5-(bromomethoxy)-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2ccccc2)cc1NC(=O)c1cc(OCBr)ccc1OCc1ccccc1
InChIInChI=1S/C32H30BrNO5/c1-32(2,3)39-31(36)26-16-14-24(23-12-8-5-9-13-23)18-28(26)34-30(35)27-19-25(38-21-33)15-17-29(27)37-20-22-10-6-4-7-11-22/h4-19H,20-21H2,1-3H3,(H,34,35)
InChIKeyMCSFZZGHUGBTHW-UHFFFAOYSA-N
MW588.50 g/mol
LogP7.87
Rot. Bonds9

About tert-butyl 2-[[5-(bromomethoxy)-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate

tert-butyl 2-[[5-(bromomethoxy)-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate (PubChem CID 142764678) has the molecular formula C32H30BrNO5 and a molecular weight of 588.50 g/mol. Its IUPAC name is tert-butyl 2-[[5-(bromomethoxy)-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate.

Molecular Properties

Compound Nametert-butyl 2-[[5-(bromomethoxy)-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate
PubChem CID142764678
Molecular FormulaC32H30BrNO5
Molecular Weight588.50 g/mol
Exact Mass587.13
IUPAC Nametert-butyl 2-[[5-(bromomethoxy)-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2ccccc2)cc1NC(=O)c1cc(OCBr)ccc1OCc1ccccc1
InChIInChI=1S/C32H30BrNO5/c1-32(2,3)39-31(36)26-16-14-24(23-12-8-5-9-13-23)18-28(26)34-30(35)27-19-25(38-21-33)15-17-29(27)37-20-22-10-6-4-7-11-22/h4-19H,20-21H2,1-3H3,(H,34,35)
InChIKeyMCSFZZGHUGBTHW-UHFFFAOYSA-N
XLogP7.87
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.50
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[[5-[2-(4-methylpiperazin-1-yl)ethoxy]-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate
CID 66990822
2-[(5-bromo-2-phenylmethoxybenzoyl)amino]-4-phenylbenzoic acid
CID 67456646
4-phenyl-2-[[2-phenylmethoxy-5-[2-(4-propylpiperazin-1-yl)ethoxy]benzoyl]amino]benzoic acid
CID 151055921
5-(2-bromoethoxy)-2-phenylmethoxy-N-(3-phenylphenyl)benzamide
CID 141273565
tert-butyl 2-[[2-(methoxymethoxy)-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoate
CID 66990856
tert-butyl 2-[(5-bromopyridine-2-carbonyl)amino]-4-phenylbenzoate
CID 58508787
tert-butyl 2-[[4-(dimethylamino)-2-methylbenzoyl]amino]-4-phenylbenzoate
CID 58508662
methyl 2-[[5-(1-ethoxypiperidin-4-yl)-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate
CID 174641134
tert-butyl 2-[[5-(bromomethyl)-2-ethoxybenzoyl]amino]-4-phenylbenzoate;tert-butyl 4-[[4-ethoxy-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylphenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate;2-[[2-hydroxy-5-(piperazin-1-ylmethyl)benzoyl]amino]-4-phenylbenzoic acid
CID 161259450
tert-butyl 2-phenylmethoxy-4-propanoylbenzoate
CID 70815239
tert-butyl 2-[(2-hydroxy-4-piperidin-1-ylbenzoyl)amino]-4-phenylbenzoate
CID 58508424
tert-butyl 2-[(4-chloropyridine-2-carbonyl)amino]-4-phenylbenzoate;tert-butyl 4-phenyl-2-[(4-phenylpyridine-2-carbonyl)amino]benzoate;4-phenyl-2-[(4-phenylpyridine-2-carbonyl)amino]benzoic acid
CID 160517661

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5-(bromomethoxy)-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate?
The IUPAC name of tert-butyl 2-[[5-(bromomethoxy)-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate (CID 142764678) is tert-butyl 2-[[5-(bromomethoxy)-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate.
What is the SMILES notation for tert-butyl 2-[[5-(bromomethoxy)-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate?
The canonical SMILES for tert-butyl 2-[[5-(bromomethoxy)-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate is CC(C)(C)OC(=O)c1ccc(-c2ccccc2)cc1NC(=O)c1cc(OCBr)ccc1OCc1ccccc1.
What is the InChIKey of tert-butyl 2-[[5-(bromomethoxy)-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate?
The InChIKey is MCSFZZGHUGBTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30BrNO5/c1-32(2,3)39-31(36)26-16-14-24(23-12-8-5-9-13-23)18-28(26)34-30(35)27-19-25(38-21-33)15-17-29(27)37-20-22-10-6-4-7-11-22/h4-19H,20-21H2,1-3H3,(H,34,35).
What are the key properties of tert-butyl 2-[[5-(bromomethoxy)-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate?
tert-butyl 2-[[5-(bromomethoxy)-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate has a molecular weight of 588.50 g/mol, XLogP of 7.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[5-(bromomethoxy)-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate is sourced from PubChem (CID 142764678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).