2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-(2-fluorobutanoylamino)-3-hydroxyphenyl]butanamide

C30H43FN2O4 — CID 101292228

IUPAC2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-(2-fluorobutanoylamino)-3-hydroxyphenyl]butanamide
SMILESCCC(F)C(=O)Nc1ccc(NC(=O)C(CC)Oc2ccc(C(C)(C)CC)cc2C(C)(C)CC)cc1O
InChIInChI=1S/C30H43FN2O4/c1-9-22(31)27(35)33-23-15-14-20(18-24(23)34)32-28(36)25(10-2)37-26-16-13-19(29(5,6)11-3)17-21(26)30(7,8)12-4/h13-18,22,25,34H,9-12H2,1-8H3,(H,32,36)(H,33,35)
InChIKeyBIMZSBUQVNVVQC-UHFFFAOYSA-N
MW514.68 g/mol
LogP7.25
Rot. Bonds12

About 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-(2-fluorobutanoylamino)-3-hydroxyphenyl]butanamide

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-(2-fluorobutanoylamino)-3-hydroxyphenyl]butanamide (PubChem CID 101292228) has the molecular formula C30H43FN2O4 and a molecular weight of 514.68 g/mol. Its IUPAC name is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-(2-fluorobutanoylamino)-3-hydroxyphenyl]butanamide.

Molecular Properties

Compound Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-(2-fluorobutanoylamino)-3-hydroxyphenyl]butanamide
PubChem CID101292228
Molecular FormulaC30H43FN2O4
Molecular Weight514.68 g/mol
Exact Mass514.32
IUPAC Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-(2-fluorobutanoylamino)-3-hydroxyphenyl]butanamide
SMILESCCC(F)C(=O)Nc1ccc(NC(=O)C(CC)Oc2ccc(C(C)(C)CC)cc2C(C)(C)CC)cc1O
InChIInChI=1S/C30H43FN2O4/c1-9-22(31)27(35)33-23-15-14-20(18-24(23)34)32-28(36)25(10-2)37-26-16-13-19(29(5,6)11-3)17-21(26)30(7,8)12-4/h13-18,22,25,34H,9-12H2,1-8H3,(H,32,36)(H,33,35)
InChIKeyBIMZSBUQVNVVQC-UHFFFAOYSA-N
XLogP7.25
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.68
LogP ≤ 57.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-2,2,3,3,4,4,4-heptafluorobutanamide
CID 3920522
N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-2,2,3,3,4,4,5,5-octafluoropentanamide
CID 23336930
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-hydroxy-4-(methanesulfonamido)phenyl]butanamide
CID 101307852
N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-5-fluoropentanamide
CID 101292230
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-(1,1,2,2,3,3,4-heptafluorobutylamino)-3-hydroxyphenyl]butanamide
CID 88713806
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-fluorophenyl)carbamoylamino]-3-hydroxyphenyl]hexanamide
CID 14029125
(2S)-N-(3-amino-4-chlorophenyl)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
CID 92846699
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]disulfanyl]phenyl]butanamide
CID 11828951
N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoylamino]-2-hydroxyphenyl]-2,4-bis(2-chloro-1,1,2-trifluoroethoxy)benzamide
CID 20530645
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(3-cyanophenyl)carbamoylamino]-3-hydroxyphenyl]hexanamide
CID 3342010
N-[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-4-hydroxyphenyl]-5-fluoropentanamide
CID 101292275
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(1H-1,2,4-triazol-5-yl)butanamide
CID 58676311

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-(2-fluorobutanoylamino)-3-hydroxyphenyl]butanamide?
The IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-(2-fluorobutanoylamino)-3-hydroxyphenyl]butanamide (CID 101292228) is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-(2-fluorobutanoylamino)-3-hydroxyphenyl]butanamide.
What is the SMILES notation for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-(2-fluorobutanoylamino)-3-hydroxyphenyl]butanamide?
The canonical SMILES for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-(2-fluorobutanoylamino)-3-hydroxyphenyl]butanamide is CCC(F)C(=O)Nc1ccc(NC(=O)C(CC)Oc2ccc(C(C)(C)CC)cc2C(C)(C)CC)cc1O.
What is the InChIKey of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-(2-fluorobutanoylamino)-3-hydroxyphenyl]butanamide?
The InChIKey is BIMZSBUQVNVVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43FN2O4/c1-9-22(31)27(35)33-23-15-14-20(18-24(23)34)32-28(36)25(10-2)37-26-16-13-19(29(5,6)11-3)17-21(26)30(7,8)12-4/h13-18,22,25,34H,9-12H2,1-8H3,(H,32,36)(H,33,35).
What are the key properties of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-(2-fluorobutanoylamino)-3-hydroxyphenyl]butanamide?
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-(2-fluorobutanoylamino)-3-hydroxyphenyl]butanamide has a molecular weight of 514.68 g/mol, XLogP of 7.25, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-(2-fluorobutanoylamino)-3-hydroxyphenyl]butanamide is sourced from PubChem (CID 101292228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).