2-bromo-2-(4-tert-butylphenyl)acetic acid;2-bromo-2-(4-tert-butylphenyl)-N-[4-(cyclohexylmethoxy)phenyl]acetamide

C37H47Br2NO4 — CID 158759634

IUPAC2-bromo-2-(4-tert-butylphenyl)acetic acid;2-bromo-2-(4-tert-butylphenyl)-N-[4-(cyclohexylmethoxy)phenyl]acetamide
SMILESCC(C)(C)c1ccc(C(Br)C(=O)Nc2ccc(OCC3CCCCC3)cc2)cc1.CC(C)(C)c1ccc(C(Br)C(=O)O)cc1
InChIInChI=1S/C25H32BrNO2.C12H15BrO2/c1-25(2,3)20-11-9-19(10-12-20)23(26)24(28)27-21-13-15-22(16-14-21)29-17-18-7-5-4-6-8-18;1-12(2,3)9-6-4-8(5-7-9)10(13)11(14)15/h9-16,18,23H,4-8,17H2,1-3H3,(H,27,28);4-7,10H,1-3H3,(H,14,15)
InChIKeyIOMQEMDKHXEDED-UHFFFAOYSA-N
MW729.59 g/mol
LogP10.52
Rot. Bonds8

About 2-bromo-2-(4-tert-butylphenyl)acetic acid;2-bromo-2-(4-tert-butylphenyl)-N-[4-(cyclohexylmethoxy)phenyl]acetamide

2-bromo-2-(4-tert-butylphenyl)acetic acid;2-bromo-2-(4-tert-butylphenyl)-N-[4-(cyclohexylmethoxy)phenyl]acetamide (PubChem CID 158759634) has the molecular formula C37H47Br2NO4 and a molecular weight of 729.59 g/mol. Its IUPAC name is 2-bromo-2-(4-tert-butylphenyl)acetic acid;2-bromo-2-(4-tert-butylphenyl)-N-[4-(cyclohexylmethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-bromo-2-(4-tert-butylphenyl)acetic acid;2-bromo-2-(4-tert-butylphenyl)-N-[4-(cyclohexylmethoxy)phenyl]acetamide
PubChem CID158759634
Molecular FormulaC37H47Br2NO4
Molecular Weight729.59 g/mol
Exact Mass727.19
IUPAC Name2-bromo-2-(4-tert-butylphenyl)acetic acid;2-bromo-2-(4-tert-butylphenyl)-N-[4-(cyclohexylmethoxy)phenyl]acetamide
SMILESCC(C)(C)c1ccc(C(Br)C(=O)Nc2ccc(OCC3CCCCC3)cc2)cc1.CC(C)(C)c1ccc(C(Br)C(=O)O)cc1
InChIInChI=1S/C25H32BrNO2.C12H15BrO2/c1-25(2,3)20-11-9-19(10-12-20)23(26)24(28)27-21-13-15-22(16-14-21)29-17-18-7-5-4-6-8-18;1-12(2,3)9-6-4-8(5-7-9)10(13)11(14)15/h9-16,18,23H,4-8,17H2,1-3H3,(H,27,28);4-7,10H,1-3H3,(H,14,15)
InChIKeyIOMQEMDKHXEDED-UHFFFAOYSA-N
XLogP10.52
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.59
LogP ≤ 510.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

O-[2-[4-[(2S)-2-(4-tert-butylphenyl)-3-[4-(cyclohexylmethoxy)anilino]-3-oxopropyl]phenoxy]ethyl] ethanethioate
CID 87418528
2-[4-[2-(4-tert-butylphenyl)-3-[4-(cyclohexylmethoxy)anilino]-3-oxopropyl]phenoxy]ethanesulfonic acid
CID 87418018
4-[1-(4-tert-butylphenyl)-2-[4-(cyclohexylmethoxy)anilino]-2-oxoethyl]sulfanyl-N-(2-hydroxysulfanylethyl)benzamide
CID 143734929
2-[4-(cyclohexylmethoxy)phenyl]-N-hydroxy-2-phenylacetamide
CID 135320150
2-(4-tert-butylphenoxy)-N-(cyclohexylmethyl)ethanamine
CID 60664263
N-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-2-methylpropanamide
CID 163343246
N-[4-(2-cyclohexylethoxy)phenyl]-4-propan-2-ylbenzamide
CID 17177481
2-amino-N-[4-(cyclopropylmethoxy)phenyl]pentanamide
CID 119325264
1-[[4-(cyclohexylmethoxy)phenyl]carbamoyl]piperidine-4-carboxylic acid
CID 122078438
N-[4-(cyclohexylmethoxy)phenyl]-4-methoxypiperidine-4-carboxamide
CID 119763434
2-[4-(cyclopentylmethoxy)anilino]acetamide
CID 69098932
N-[4-(cyclohexylmethoxy)phenyl]-4-(methoxymethyl)piperidine-4-carboxamide
CID 120629418

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-(4-tert-butylphenyl)acetic acid;2-bromo-2-(4-tert-butylphenyl)-N-[4-(cyclohexylmethoxy)phenyl]acetamide?
The IUPAC name of 2-bromo-2-(4-tert-butylphenyl)acetic acid;2-bromo-2-(4-tert-butylphenyl)-N-[4-(cyclohexylmethoxy)phenyl]acetamide (CID 158759634) is 2-bromo-2-(4-tert-butylphenyl)acetic acid;2-bromo-2-(4-tert-butylphenyl)-N-[4-(cyclohexylmethoxy)phenyl]acetamide.
What is the SMILES notation for 2-bromo-2-(4-tert-butylphenyl)acetic acid;2-bromo-2-(4-tert-butylphenyl)-N-[4-(cyclohexylmethoxy)phenyl]acetamide?
The canonical SMILES for 2-bromo-2-(4-tert-butylphenyl)acetic acid;2-bromo-2-(4-tert-butylphenyl)-N-[4-(cyclohexylmethoxy)phenyl]acetamide is CC(C)(C)c1ccc(C(Br)C(=O)Nc2ccc(OCC3CCCCC3)cc2)cc1.CC(C)(C)c1ccc(C(Br)C(=O)O)cc1.
What is the InChIKey of 2-bromo-2-(4-tert-butylphenyl)acetic acid;2-bromo-2-(4-tert-butylphenyl)-N-[4-(cyclohexylmethoxy)phenyl]acetamide?
The InChIKey is IOMQEMDKHXEDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BrNO2.C12H15BrO2/c1-25(2,3)20-11-9-19(10-12-20)23(26)24(28)27-21-13-15-22(16-14-21)29-17-18-7-5-4-6-8-18;1-12(2,3)9-6-4-8(5-7-9)10(13)11(14)15/h9-16,18,23H,4-8,17H2,1-3H3,(H,27,28);4-7,10H,1-3H3,(H,14,15).
What are the key properties of 2-bromo-2-(4-tert-butylphenyl)acetic acid;2-bromo-2-(4-tert-butylphenyl)-N-[4-(cyclohexylmethoxy)phenyl]acetamide?
2-bromo-2-(4-tert-butylphenyl)acetic acid;2-bromo-2-(4-tert-butylphenyl)-N-[4-(cyclohexylmethoxy)phenyl]acetamide has a molecular weight of 729.59 g/mol, XLogP of 10.52, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(4-tert-butylphenyl)acetic acid;2-bromo-2-(4-tert-butylphenyl)-N-[4-(cyclohexylmethoxy)phenyl]acetamide is sourced from PubChem (CID 158759634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).