[2-(4-bromophenyl)-3,3-dimethylbutan-2-yl]-(4-hydroxy-4-phenylbutyl)carbamic acid

C23H30BrNO3 — CID 67043512

IUPAC[2-(4-bromophenyl)-3,3-dimethylbutan-2-yl]-(4-hydroxy-4-phenylbutyl)carbamic acid
SMILESCC(C)(C)C(C)(c1ccc(Br)cc1)N(CCCC(O)c1ccccc1)C(=O)O
InChIInChI=1S/C23H30BrNO3/c1-22(2,3)23(4,18-12-14-19(24)15-13-18)25(21(27)28)16-8-11-20(26)17-9-6-5-7-10-17/h5-7,9-10,12-15,20,26H,8,11,16H2,1-4H3,(H,27,28)
InChIKeyQESQGCLDYIOKJJ-UHFFFAOYSA-N
MW448.40 g/mol
LogP6.20
Rot. Bonds7

About [2-(4-bromophenyl)-3,3-dimethylbutan-2-yl]-(4-hydroxy-4-phenylbutyl)carbamic acid

[2-(4-bromophenyl)-3,3-dimethylbutan-2-yl]-(4-hydroxy-4-phenylbutyl)carbamic acid (PubChem CID 67043512) has the molecular formula C23H30BrNO3 and a molecular weight of 448.40 g/mol. Its IUPAC name is [2-(4-bromophenyl)-3,3-dimethylbutan-2-yl]-(4-hydroxy-4-phenylbutyl)carbamic acid.

Molecular Properties

Compound Name[2-(4-bromophenyl)-3,3-dimethylbutan-2-yl]-(4-hydroxy-4-phenylbutyl)carbamic acid
PubChem CID67043512
Molecular FormulaC23H30BrNO3
Molecular Weight448.40 g/mol
Exact Mass447.14
IUPAC Name[2-(4-bromophenyl)-3,3-dimethylbutan-2-yl]-(4-hydroxy-4-phenylbutyl)carbamic acid
SMILESCC(C)(C)C(C)(c1ccc(Br)cc1)N(CCCC(O)c1ccccc1)C(=O)O
InChIInChI=1S/C23H30BrNO3/c1-22(2,3)23(4,18-12-14-19(24)15-13-18)25(21(27)28)16-8-11-20(26)17-9-6-5-7-10-17/h5-7,9-10,12-15,20,26H,8,11,16H2,1-4H3,(H,27,28)
InChIKeyQESQGCLDYIOKJJ-UHFFFAOYSA-N
XLogP6.20
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.40
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-3,3-dimethylbutan-2-yl]-(4-hydroxy-4-phenylbutyl)carbamic acid?
The IUPAC name of [2-(4-bromophenyl)-3,3-dimethylbutan-2-yl]-(4-hydroxy-4-phenylbutyl)carbamic acid (CID 67043512) is [2-(4-bromophenyl)-3,3-dimethylbutan-2-yl]-(4-hydroxy-4-phenylbutyl)carbamic acid.
What is the SMILES notation for [2-(4-bromophenyl)-3,3-dimethylbutan-2-yl]-(4-hydroxy-4-phenylbutyl)carbamic acid?
The canonical SMILES for [2-(4-bromophenyl)-3,3-dimethylbutan-2-yl]-(4-hydroxy-4-phenylbutyl)carbamic acid is CC(C)(C)C(C)(c1ccc(Br)cc1)N(CCCC(O)c1ccccc1)C(=O)O.
What is the InChIKey of [2-(4-bromophenyl)-3,3-dimethylbutan-2-yl]-(4-hydroxy-4-phenylbutyl)carbamic acid?
The InChIKey is QESQGCLDYIOKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrNO3/c1-22(2,3)23(4,18-12-14-19(24)15-13-18)25(21(27)28)16-8-11-20(26)17-9-6-5-7-10-17/h5-7,9-10,12-15,20,26H,8,11,16H2,1-4H3,(H,27,28).
What are the key properties of [2-(4-bromophenyl)-3,3-dimethylbutan-2-yl]-(4-hydroxy-4-phenylbutyl)carbamic acid?
[2-(4-bromophenyl)-3,3-dimethylbutan-2-yl]-(4-hydroxy-4-phenylbutyl)carbamic acid has a molecular weight of 448.40 g/mol, XLogP of 6.20, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-3,3-dimethylbutan-2-yl]-(4-hydroxy-4-phenylbutyl)carbamic acid is sourced from PubChem (CID 67043512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).