3-[4-[4-(2,2-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxy-N-methylbenzamide

C26H35NO6 — CID 118437072

IUPAC3-[4-[4-(2,2-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxy-N-methylbenzamide
SMILESCCC(C)(C)C(=O)c1ccc(OCCCCOc2cc(C(=O)NC)ccc2OC)c(C)c1O
InChIInChI=1S/C26H35NO6/c1-7-26(3,4)24(29)19-11-13-20(17(2)23(19)28)32-14-8-9-15-33-22-16-18(25(30)27-5)10-12-21(22)31-6/h10-13,16,28H,7-9,14-15H2,1-6H3,(H,27,30)
InChIKeyBREUFVYVAXNDAL-UHFFFAOYSA-N
MW457.57 g/mol
LogP4.93
Rot. Bonds12

About 3-[4-[4-(2,2-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxy-N-methylbenzamide

3-[4-[4-(2,2-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxy-N-methylbenzamide (PubChem CID 118437072) has the molecular formula C26H35NO6 and a molecular weight of 457.57 g/mol. Its IUPAC name is 3-[4-[4-(2,2-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name3-[4-[4-(2,2-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxy-N-methylbenzamide
PubChem CID118437072
Molecular FormulaC26H35NO6
Molecular Weight457.57 g/mol
Exact Mass457.25
IUPAC Name3-[4-[4-(2,2-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxy-N-methylbenzamide
SMILESCCC(C)(C)C(=O)c1ccc(OCCCCOc2cc(C(=O)NC)ccc2OC)c(C)c1O
InChIInChI=1S/C26H35NO6/c1-7-26(3,4)24(29)19-11-13-20(17(2)23(19)28)32-14-8-9-15-33-22-16-18(25(30)27-5)10-12-21(22)31-6/h10-13,16,28H,7-9,14-15H2,1-6H3,(H,27,30)
InChIKeyBREUFVYVAXNDAL-UHFFFAOYSA-N
XLogP4.93
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-acetyl-3-hydroxy-2-methylphenoxy)butoxy]-4-methoxybenzoic acid
CID 90643896
3-[4-[4-(4-fluoro-4-methylpentanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxybenzoic acid
CID 118447135
3-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-N,N-diethyl-4-methoxybenzamide
CID 118447076
3-[2-[2-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]ethylamino]ethoxy]-4-methoxybenzoic acid
CID 168958318
3-[2-[3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]propoxycarbonylamino]ethoxy]-4-methoxybenzoic acid
CID 175920159
[2-hydroxy-4-[4-(2-methoxyphenoxy)butoxy]-3-methylphenyl]-(3-methoxyphenyl)methanone
CID 176768272
4-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]-3-methylbenzoic acid
CID 90643903
4-methoxy-N-methyl-3-phenylmethoxybenzamide
CID 138553454
3-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-4-methoxybenzoic acid
CID 164609979
3-amino-4-(3,3-dimethylbutoxy)-N-methylbenzamide
CID 82999878
1-[2-hydroxy-4-[4-[2-methoxy-5-(4-methylsulfanylpiperazine-1-carbonyl)phenoxy]butoxy]-3-methylphenyl]-3,3-dimethylbutan-1-one
CID 144944424
4-methoxy-3-[3-(methylamino)-3-oxopropoxy]benzoic acid
CID 62326859

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2,2-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxy-N-methylbenzamide?
The IUPAC name of 3-[4-[4-(2,2-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxy-N-methylbenzamide (CID 118437072) is 3-[4-[4-(2,2-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxy-N-methylbenzamide.
What is the SMILES notation for 3-[4-[4-(2,2-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxy-N-methylbenzamide?
The canonical SMILES for 3-[4-[4-(2,2-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxy-N-methylbenzamide is CCC(C)(C)C(=O)c1ccc(OCCCCOc2cc(C(=O)NC)ccc2OC)c(C)c1O.
What is the InChIKey of 3-[4-[4-(2,2-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxy-N-methylbenzamide?
The InChIKey is BREUFVYVAXNDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO6/c1-7-26(3,4)24(29)19-11-13-20(17(2)23(19)28)32-14-8-9-15-33-22-16-18(25(30)27-5)10-12-21(22)31-6/h10-13,16,28H,7-9,14-15H2,1-6H3,(H,27,30).
What are the key properties of 3-[4-[4-(2,2-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxy-N-methylbenzamide?
3-[4-[4-(2,2-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxy-N-methylbenzamide has a molecular weight of 457.57 g/mol, XLogP of 4.93, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2,2-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxy-N-methylbenzamide is sourced from PubChem (CID 118437072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).