2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(3-chloro-2-hydroxy-5-isothiocyanato-4-methylphenyl)butanamide

C28H37ClN2O3S — CID 21426824

IUPAC2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(3-chloro-2-hydroxy-5-isothiocyanato-4-methylphenyl)butanamide
SMILESCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1cc(N=C=S)c(C)c(Cl)c1O
InChIInChI=1S/C28H37ClN2O3S/c1-9-22(26(33)31-21-15-20(30-16-35)17(4)24(29)25(21)32)34-23-13-12-18(27(5,6)10-2)14-19(23)28(7,8)11-3/h12-15,22,32H,9-11H2,1-8H3,(H,31,33)
InChIKeyASIYRADYWPMOSB-UHFFFAOYSA-N
MW517.14 g/mol
LogP8.26
Rot. Bonds10

About 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(3-chloro-2-hydroxy-5-isothiocyanato-4-methylphenyl)butanamide

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(3-chloro-2-hydroxy-5-isothiocyanato-4-methylphenyl)butanamide (PubChem CID 21426824) has the molecular formula C28H37ClN2O3S and a molecular weight of 517.14 g/mol. Its IUPAC name is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(3-chloro-2-hydroxy-5-isothiocyanato-4-methylphenyl)butanamide.

Molecular Properties

Compound Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(3-chloro-2-hydroxy-5-isothiocyanato-4-methylphenyl)butanamide
PubChem CID21426824
Molecular FormulaC28H37ClN2O3S
Molecular Weight517.14 g/mol
Exact Mass516.22
IUPAC Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(3-chloro-2-hydroxy-5-isothiocyanato-4-methylphenyl)butanamide
SMILESCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1cc(N=C=S)c(C)c(Cl)c1O
InChIInChI=1S/C28H37ClN2O3S/c1-9-22(26(33)31-21-15-20(30-16-35)17(4)24(29)25(21)32)34-23-13-12-18(27(5,6)10-2)14-19(23)28(7,8)11-3/h12-15,22,32H,9-11H2,1-8H3,(H,31,33)
InChIKeyASIYRADYWPMOSB-UHFFFAOYSA-N
XLogP8.26
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.14
LogP ≤ 58.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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-acetamido-5-chloro-2-hydroxy-3-(2,2,3,3,3-pentafluoropropanoylamino)phenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
CID 102370757
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-(2-fluorobutanoylamino)-3-hydroxyphenyl]butanamide
CID 101292228
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-hydroxy-4-(methanesulfonamido)phenyl]butanamide
CID 101307852
(2S)-N-(3-amino-4-chlorophenyl)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
CID 92846699
2-(2,4-ditert-butylphenoxy)-N-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)butanamide
CID 101164913
methyl 2-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-3-chloro-2-methyl-4-phenylmethoxyphenoxy]acetate
CID 102438409
N-(3,5-dichloro-2-hydroxy-4-methylphenyl)-2-(2-ethyl-4-methylphenoxy)butanamide
CID 18716695
N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-2,2,3,3,4,4,4-heptafluorobutanamide
CID 3920522
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(1H-1,2,4-triazol-5-yl)butanamide
CID 58676311
N-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)-2-[4-methyl-2-(2-methylbutan-2-yl)phenoxy]dodecanamide
CID 59961227
N-[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-4-hydroxyphenyl]-5-fluoropentanamide
CID 101292275

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(3-chloro-2-hydroxy-5-isothiocyanato-4-methylphenyl)butanamide?
The IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(3-chloro-2-hydroxy-5-isothiocyanato-4-methylphenyl)butanamide (CID 21426824) is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(3-chloro-2-hydroxy-5-isothiocyanato-4-methylphenyl)butanamide.
What is the SMILES notation for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(3-chloro-2-hydroxy-5-isothiocyanato-4-methylphenyl)butanamide?
The canonical SMILES for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(3-chloro-2-hydroxy-5-isothiocyanato-4-methylphenyl)butanamide is CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1cc(N=C=S)c(C)c(Cl)c1O.
What is the InChIKey of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(3-chloro-2-hydroxy-5-isothiocyanato-4-methylphenyl)butanamide?
The InChIKey is ASIYRADYWPMOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN2O3S/c1-9-22(26(33)31-21-15-20(30-16-35)17(4)24(29)25(21)32)34-23-13-12-18(27(5,6)10-2)14-19(23)28(7,8)11-3/h12-15,22,32H,9-11H2,1-8H3,(H,31,33).
What are the key properties of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(3-chloro-2-hydroxy-5-isothiocyanato-4-methylphenyl)butanamide?
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(3-chloro-2-hydroxy-5-isothiocyanato-4-methylphenyl)butanamide has a molecular weight of 517.14 g/mol, XLogP of 8.26, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(3-chloro-2-hydroxy-5-isothiocyanato-4-methylphenyl)butanamide is sourced from PubChem (CID 21426824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).