2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[2-(3,5-dichloro-2-hydroxy-4-methylanilino)-2-oxoethoxy]phenyl]butanamide

C35H44Cl2N2O5 — CID 3023609

IUPAC2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[2-(3,5-dichloro-2-hydroxy-4-methylanilino)-2-oxoethoxy]phenyl]butanamide
SMILESCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(OCC(=O)Nc2cc(Cl)c(C)c(Cl)c2O)cc1
InChIInChI=1S/C35H44Cl2N2O5/c1-9-28(44-29-17-12-22(34(5,6)10-2)18-25(29)35(7,8)11-3)33(42)38-23-13-15-24(16-14-23)43-20-30(40)39-27-19-26(36)21(4)31(37)32(27)41/h12-19,28,41H,9-11,20H2,1-8H3,(H,38,42)(H,39,40)
InChIKeyYISSXYXYPLFKGN-UHFFFAOYSA-N
MW643.65 g/mol
LogP9.20
Rot. Bonds13

About 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[2-(3,5-dichloro-2-hydroxy-4-methylanilino)-2-oxoethoxy]phenyl]butanamide

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[2-(3,5-dichloro-2-hydroxy-4-methylanilino)-2-oxoethoxy]phenyl]butanamide (PubChem CID 3023609) has the molecular formula C35H44Cl2N2O5 and a molecular weight of 643.65 g/mol. Its IUPAC name is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[2-(3,5-dichloro-2-hydroxy-4-methylanilino)-2-oxoethoxy]phenyl]butanamide.

Molecular Properties

Compound Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[2-(3,5-dichloro-2-hydroxy-4-methylanilino)-2-oxoethoxy]phenyl]butanamide
PubChem CID3023609
Molecular FormulaC35H44Cl2N2O5
Molecular Weight643.65 g/mol
Exact Mass642.26
IUPAC Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[2-(3,5-dichloro-2-hydroxy-4-methylanilino)-2-oxoethoxy]phenyl]butanamide
SMILESCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(OCC(=O)Nc2cc(Cl)c(C)c(Cl)c2O)cc1
InChIInChI=1S/C35H44Cl2N2O5/c1-9-28(44-29-17-12-22(34(5,6)10-2)18-25(29)35(7,8)11-3)33(42)38-23-13-15-24(16-14-23)43-20-30(40)39-27-19-26(36)21(4)31(37)32(27)41/h12-19,28,41H,9-11,20H2,1-8H3,(H,38,42)(H,39,40)
InChIKeyYISSXYXYPLFKGN-UHFFFAOYSA-N
XLogP9.20
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.65
LogP ≤ 59.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[2-(3,5-dichloro-2-hydroxy-4-methylanilino)-2-oxoethoxy]phenyl]butanamide?
The IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[2-(3,5-dichloro-2-hydroxy-4-methylanilino)-2-oxoethoxy]phenyl]butanamide (CID 3023609) is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[2-(3,5-dichloro-2-hydroxy-4-methylanilino)-2-oxoethoxy]phenyl]butanamide.
What is the SMILES notation for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[2-(3,5-dichloro-2-hydroxy-4-methylanilino)-2-oxoethoxy]phenyl]butanamide?
The canonical SMILES for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[2-(3,5-dichloro-2-hydroxy-4-methylanilino)-2-oxoethoxy]phenyl]butanamide is CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(OCC(=O)Nc2cc(Cl)c(C)c(Cl)c2O)cc1.
What is the InChIKey of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[2-(3,5-dichloro-2-hydroxy-4-methylanilino)-2-oxoethoxy]phenyl]butanamide?
The InChIKey is YISSXYXYPLFKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44Cl2N2O5/c1-9-28(44-29-17-12-22(34(5,6)10-2)18-25(29)35(7,8)11-3)33(42)38-23-13-15-24(16-14-23)43-20-30(40)39-27-19-26(36)21(4)31(37)32(27)41/h12-19,28,41H,9-11,20H2,1-8H3,(H,38,42)(H,39,40).
What are the key properties of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[2-(3,5-dichloro-2-hydroxy-4-methylanilino)-2-oxoethoxy]phenyl]butanamide?
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[2-(3,5-dichloro-2-hydroxy-4-methylanilino)-2-oxoethoxy]phenyl]butanamide has a molecular weight of 643.65 g/mol, XLogP of 9.20, 13 rotatable bonds, 3 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-[4-[2-(3,5-dichloro-2-hydroxy-4-methylanilino)-2-oxoethoxy]phenyl]butanamide is sourced from PubChem (CID 3023609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).