3-[[2-[2,4-bis(2,2-dimethylpropyl)phenoxy]acetyl]amino]benzoyl chloride

C25H32ClNO3 — CID 51056111

IUPAC3-[[2-[2,4-bis(2,2-dimethylpropyl)phenoxy]acetyl]amino]benzoyl chloride
SMILESCC(C)(C)Cc1ccc(OCC(=O)Nc2cccc(C(=O)Cl)c2)c(CC(C)(C)C)c1
InChIInChI=1S/C25H32ClNO3/c1-24(2,3)14-17-10-11-21(19(12-17)15-25(4,5)6)30-16-22(28)27-20-9-7-8-18(13-20)23(26)29/h7-13H,14-16H2,1-6H3,(H,27,28)
InChIKeyHXGWZVSIDBWHFX-UHFFFAOYSA-N
MW429.99 g/mol
LogP6.26
Rot. Bonds7

About 3-[[2-[2,4-bis(2,2-dimethylpropyl)phenoxy]acetyl]amino]benzoyl chloride

3-[[2-[2,4-bis(2,2-dimethylpropyl)phenoxy]acetyl]amino]benzoyl chloride (PubChem CID 51056111) has the molecular formula C25H32ClNO3 and a molecular weight of 429.99 g/mol. Its IUPAC name is 3-[[2-[2,4-bis(2,2-dimethylpropyl)phenoxy]acetyl]amino]benzoyl chloride.

Molecular Properties

Compound Name3-[[2-[2,4-bis(2,2-dimethylpropyl)phenoxy]acetyl]amino]benzoyl chloride
PubChem CID51056111
Molecular FormulaC25H32ClNO3
Molecular Weight429.99 g/mol
Exact Mass429.21
IUPAC Name3-[[2-[2,4-bis(2,2-dimethylpropyl)phenoxy]acetyl]amino]benzoyl chloride
SMILESCC(C)(C)Cc1ccc(OCC(=O)Nc2cccc(C(=O)Cl)c2)c(CC(C)(C)C)c1
InChIInChI=1S/C25H32ClNO3/c1-24(2,3)14-17-10-11-21(19(12-17)15-25(4,5)6)30-16-22(28)27-20-9-7-8-18(13-20)23(26)29/h7-13H,14-16H2,1-6H3,(H,27,28)
InChIKeyHXGWZVSIDBWHFX-UHFFFAOYSA-N
XLogP6.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.99
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2,4-bis(2,2-dimethylpropyl)phenoxy]-N-(2,6-dimethylphenyl)acetamide
CID 21210461
methyl 3-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]benzoate
CID 19201785
N-(3-acetylphenyl)-2-(2,4-ditert-butylphenoxy)acetamide
CID 17356505
3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]benzoic acid
CID 54855870
3-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]-N-propylbenzamide
CID 17222658
2-(2-bromo-4-ethylphenoxy)-N-(3-bromophenyl)acetamide
CID 19202087
N-(3-acetylphenyl)-2-(4-bromo-2-methylphenoxy)acetamide
CID 1013855
3-[[2-(2,3-dimethylphenoxy)acetyl]amino]benzoic acid
CID 720618
N-(3-acetylphenyl)-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide
CID 17093218
3-[[2-(2-tert-butylphenoxy)acetyl]amino]benzoate
CID 5123909
3-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-N,N-dipropylbenzamide
CID 26162275
3-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzamide
CID 26160615

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2,4-bis(2,2-dimethylpropyl)phenoxy]acetyl]amino]benzoyl chloride?
The IUPAC name of 3-[[2-[2,4-bis(2,2-dimethylpropyl)phenoxy]acetyl]amino]benzoyl chloride (CID 51056111) is 3-[[2-[2,4-bis(2,2-dimethylpropyl)phenoxy]acetyl]amino]benzoyl chloride.
What is the SMILES notation for 3-[[2-[2,4-bis(2,2-dimethylpropyl)phenoxy]acetyl]amino]benzoyl chloride?
The canonical SMILES for 3-[[2-[2,4-bis(2,2-dimethylpropyl)phenoxy]acetyl]amino]benzoyl chloride is CC(C)(C)Cc1ccc(OCC(=O)Nc2cccc(C(=O)Cl)c2)c(CC(C)(C)C)c1.
What is the InChIKey of 3-[[2-[2,4-bis(2,2-dimethylpropyl)phenoxy]acetyl]amino]benzoyl chloride?
The InChIKey is HXGWZVSIDBWHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClNO3/c1-24(2,3)14-17-10-11-21(19(12-17)15-25(4,5)6)30-16-22(28)27-20-9-7-8-18(13-20)23(26)29/h7-13H,14-16H2,1-6H3,(H,27,28).
What are the key properties of 3-[[2-[2,4-bis(2,2-dimethylpropyl)phenoxy]acetyl]amino]benzoyl chloride?
3-[[2-[2,4-bis(2,2-dimethylpropyl)phenoxy]acetyl]amino]benzoyl chloride has a molecular weight of 429.99 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2,4-bis(2,2-dimethylpropyl)phenoxy]acetyl]amino]benzoyl chloride is sourced from PubChem (CID 51056111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).