N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-2,2,3,3,4,4,4-heptafluorobutanamide

C30H37F7N2O4 — CID 3920522

IUPACN-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(O)c1
InChIInChI=1S/C30H37F7N2O4/c1-8-22(43-23-14-11-17(26(4,5)9-2)15-19(23)27(6,7)10-3)24(41)38-18-12-13-20(21(40)16-18)39-25(42)28(31,32)29(33,34)30(35,36)37/h11-16,22,40H,8-10H2,1-7H3,(H,38,41)(H,39,42)
InChIKeyGJVFPXBDZTWODC-UHFFFAOYSA-N
MW622.62 g/mol
LogP8.33
Rot. Bonds12

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

N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-2,2,3,3,4,4,4-heptafluorobutanamide (PubChem CID 3920522) has the molecular formula C30H37F7N2O4 and a molecular weight of 622.62 g/mol. Its IUPAC name is N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-2,2,3,3,4,4,4-heptafluorobutanamide.

Molecular Properties

Compound NameN-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-2,2,3,3,4,4,4-heptafluorobutanamide
PubChem CID3920522
Molecular FormulaC30H37F7N2O4
Molecular Weight622.62 g/mol
Exact Mass622.26
IUPAC NameN-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(O)c1
InChIInChI=1S/C30H37F7N2O4/c1-8-22(43-23-14-11-17(26(4,5)9-2)15-19(23)27(6,7)10-3)24(41)38-18-12-13-20(21(40)16-18)39-25(42)28(31,32)29(33,34)30(35,36)37/h11-16,22,40H,8-10H2,1-7H3,(H,38,41)(H,39,42)
InChIKeyGJVFPXBDZTWODC-UHFFFAOYSA-N
XLogP8.33
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.62
LogP ≤ 58.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-2,2,3,3,4,4,5,5-octafluoropentanamide
CID 23336930
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-[4-(1,1,2,2,3,3,4-heptafluorobutylamino)-3-hydroxyphenyl]butanamide
CID 88713806
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-[2-hydroxy-4-(methanesulfonamido)phenyl]butanamide
CID 101307852
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-fluorophenyl)carbamoylamino]-3-hydroxyphenyl]hexanamide
CID 14029125
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
(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
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(3-cyanophenyl)carbamoylamino]-3-hydroxyphenyl]hexanamide
CID 3342010
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
5-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-hydroxyphenyl]-N-hydroxyhexanamide
CID 57111497

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-2,2,3,3,4,4,4-heptafluorobutanamide?
The IUPAC name of N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-2,2,3,3,4,4,4-heptafluorobutanamide (CID 3920522) is N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-2,2,3,3,4,4,4-heptafluorobutanamide.
What is the SMILES notation for N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-2,2,3,3,4,4,4-heptafluorobutanamide?
The canonical SMILES for N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-2,2,3,3,4,4,4-heptafluorobutanamide is CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(O)c1.
What is the InChIKey of N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-2,2,3,3,4,4,4-heptafluorobutanamide?
The InChIKey is GJVFPXBDZTWODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F7N2O4/c1-8-22(43-23-14-11-17(26(4,5)9-2)15-19(23)27(6,7)10-3)24(41)38-18-12-13-20(21(40)16-18)39-25(42)28(31,32)29(33,34)30(35,36)37/h11-16,22,40H,8-10H2,1-7H3,(H,38,41)(H,39,42).
What are the key properties of N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-2,2,3,3,4,4,4-heptafluorobutanamide?
N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-2,2,3,3,4,4,4-heptafluorobutanamide has a molecular weight of 622.62 g/mol, XLogP of 8.33, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-2,2,3,3,4,4,4-heptafluorobutanamide is sourced from PubChem (CID 3920522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).