tert-butyl 4-[4-[2-[(5-bromo-2-butoxybenzoyl)amino]ethyl]phenyl]benzoate;ethane

C32H40BrNO4 — CID 143794503

IUPACtert-butyl 4-[4-[2-[(5-bromo-2-butoxybenzoyl)amino]ethyl]phenyl]benzoate;ethane
SMILESCC.CCCCOc1ccc(Br)cc1C(=O)NCCc1ccc(-c2ccc(C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C30H34BrNO4.C2H6/c1-5-6-19-35-27-16-15-25(31)20-26(27)28(33)32-18-17-21-7-9-22(10-8-21)23-11-13-24(14-12-23)29(34)36-30(2,3)4;1-2/h7-16,20H,5-6,17-19H2,1-4H3,(H,32,33);1-2H3
InChIKeyYNBGGOAMPLUGFU-UHFFFAOYSA-N
MW582.58 g/mol
LogP8.25
Rot. Bonds10

About tert-butyl 4-[4-[2-[(5-bromo-2-butoxybenzoyl)amino]ethyl]phenyl]benzoate;ethane

tert-butyl 4-[4-[2-[(5-bromo-2-butoxybenzoyl)amino]ethyl]phenyl]benzoate;ethane (PubChem CID 143794503) has the molecular formula C32H40BrNO4 and a molecular weight of 582.58 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-[(5-bromo-2-butoxybenzoyl)amino]ethyl]phenyl]benzoate;ethane.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-[(5-bromo-2-butoxybenzoyl)amino]ethyl]phenyl]benzoate;ethane
PubChem CID143794503
Molecular FormulaC32H40BrNO4
Molecular Weight582.58 g/mol
Exact Mass581.21
IUPAC Nametert-butyl 4-[4-[2-[(5-bromo-2-butoxybenzoyl)amino]ethyl]phenyl]benzoate;ethane
SMILESCC.CCCCOc1ccc(Br)cc1C(=O)NCCc1ccc(-c2ccc(C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C30H34BrNO4.C2H6/c1-5-6-19-35-27-16-15-25(31)20-26(27)28(33)32-18-17-21-7-9-22(10-8-21)23-11-13-24(14-12-23)29(34)36-30(2,3)4;1-2/h7-16,20H,5-6,17-19H2,1-4H3,(H,32,33);1-2H3
InChIKeyYNBGGOAMPLUGFU-UHFFFAOYSA-N
XLogP8.25
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.58
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2-[(5-bromo-2-butoxybenzoyl)amino]ethyl]phenyl]benzoic acid
CID 25271162
5-bromo-N-[3-[(5-bromo-2-butoxybenzoyl)amino]propyl]-2-butoxybenzamide
CID 17350650
benzyl N-[2-(4-bromophenyl)ethyl]carbamate;2-(4-bromophenyl)ethanamine;tert-butyl 4-[4-(2-aminoethyl)phenyl]benzoate;tert-butyl 4-[4-[2-[(5-chloro-2-hydroxybenzoyl)amino]ethyl]phenyl]benzoate;tert-butyl 4-[4-[2-[(5-chloro-2-pentoxybenzoyl)amino]ethyl]phenyl]benzoate;tert-butyl 4-[4-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]benzoate;5-chloro-2-hydroxybenzoic acid;[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid
CID 160783114
5-bromo-N-hexadecyl-2-propoxybenzamide
CID 17351360
5-bromo-2-butoxy-N'-(4-phenylbenzoyl)benzohydrazide
CID 17350206
4-[4-[2-[(2-butoxy-5-chlorobenzoyl)amino]ethyl]phenyl]-3-methylbenzoic acid
CID 25270477
5-bromo-2-butoxy-N-[(4-methoxyphenyl)methyl]benzamide
CID 17230348
2-[4-[4-[2-[(2-butoxy-5-chlorobenzoyl)amino]ethyl]phenyl]-2-cyanophenoxy]-2-methylpropanoic acid
CID 25267333
5-bromo-2-butoxy-N-[4-[(4-tert-butylbenzoyl)amino]phenyl]benzamide
CID 17235078
2-butoxy-5-chloro-N-(2-phenylethyl)benzamide
CID 123526498
5-bromo-N-[2-[[5-bromo-2-(2-phenylethoxy)benzoyl]amino]ethyl]-2-(2-phenylethoxy)benzamide
CID 17046885
5-bromo-N-(2-methoxyethyl)-2-(2-phenylethoxy)benzamide
CID 17046177

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-[(5-bromo-2-butoxybenzoyl)amino]ethyl]phenyl]benzoate;ethane?
The IUPAC name of tert-butyl 4-[4-[2-[(5-bromo-2-butoxybenzoyl)amino]ethyl]phenyl]benzoate;ethane (CID 143794503) is tert-butyl 4-[4-[2-[(5-bromo-2-butoxybenzoyl)amino]ethyl]phenyl]benzoate;ethane.
What is the SMILES notation for tert-butyl 4-[4-[2-[(5-bromo-2-butoxybenzoyl)amino]ethyl]phenyl]benzoate;ethane?
The canonical SMILES for tert-butyl 4-[4-[2-[(5-bromo-2-butoxybenzoyl)amino]ethyl]phenyl]benzoate;ethane is CC.CCCCOc1ccc(Br)cc1C(=O)NCCc1ccc(-c2ccc(C(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl 4-[4-[2-[(5-bromo-2-butoxybenzoyl)amino]ethyl]phenyl]benzoate;ethane?
The InChIKey is YNBGGOAMPLUGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34BrNO4.C2H6/c1-5-6-19-35-27-16-15-25(31)20-26(27)28(33)32-18-17-21-7-9-22(10-8-21)23-11-13-24(14-12-23)29(34)36-30(2,3)4;1-2/h7-16,20H,5-6,17-19H2,1-4H3,(H,32,33);1-2H3.
What are the key properties of tert-butyl 4-[4-[2-[(5-bromo-2-butoxybenzoyl)amino]ethyl]phenyl]benzoate;ethane?
tert-butyl 4-[4-[2-[(5-bromo-2-butoxybenzoyl)amino]ethyl]phenyl]benzoate;ethane has a molecular weight of 582.58 g/mol, XLogP of 8.25, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-[(5-bromo-2-butoxybenzoyl)amino]ethyl]phenyl]benzoate;ethane is sourced from PubChem (CID 143794503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).