N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-5-fluoropentanamide

C31H45FN2O4 — CID 101292230

IUPACN-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-5-fluoropentanamide
SMILESCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(NC(=O)CCCCF)c(O)c1
InChIInChI=1S/C31H45FN2O4/c1-8-26(38-27-17-14-21(30(4,5)9-2)19-23(27)31(6,7)10-3)29(37)33-22-15-16-24(25(35)20-22)34-28(36)13-11-12-18-32/h14-17,19-20,26,35H,8-13,18H2,1-7H3,(H,33,37)(H,34,36)
InChIKeyVORBBHKPPBZCLJ-UHFFFAOYSA-N
MW528.71 g/mol
LogP7.64
Rot. Bonds14

About N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-5-fluoropentanamide

N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-5-fluoropentanamide (PubChem CID 101292230) has the molecular formula C31H45FN2O4 and a molecular weight of 528.71 g/mol. Its IUPAC name is N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-5-fluoropentanamide.

Molecular Properties

Compound NameN-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-5-fluoropentanamide
PubChem CID101292230
Molecular FormulaC31H45FN2O4
Molecular Weight528.71 g/mol
Exact Mass528.34
IUPAC NameN-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-5-fluoropentanamide
SMILESCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(NC(=O)CCCCF)c(O)c1
InChIInChI=1S/C31H45FN2O4/c1-8-26(38-27-17-14-21(30(4,5)9-2)19-23(27)31(6,7)10-3)29(37)33-22-15-16-24(25(35)20-22)34-28(36)13-11-12-18-32/h14-17,19-20,26,35H,8-13,18H2,1-7H3,(H,33,37)(H,34,36)
InChIKeyVORBBHKPPBZCLJ-UHFFFAOYSA-N
XLogP7.64
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.71
LogP ≤ 57.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[4-(2-fluorobutanoylamino)-3-hydroxyphenyl]butanamide
CID 101292228
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-[4-(1,1,2,2,3,3,4-heptafluorobutylamino)-3-hydroxyphenyl]butanamide
CID 88713806
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
(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-[4-[(3-cyanophenyl)carbamoylamino]-3-hydroxyphenyl]hexanamide
CID 3342010
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[3-(2-methyl-1,3-dithiolan-2-yl)-3-oxopropanoyl]amino]phenyl]butanamide
CID 139624753
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-5-fluoropentanamide?
The IUPAC name of N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-5-fluoropentanamide (CID 101292230) is N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-5-fluoropentanamide.
What is the SMILES notation for N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-5-fluoropentanamide?
The canonical SMILES for N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-5-fluoropentanamide is CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(NC(=O)CCCCF)c(O)c1.
What is the InChIKey of N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-5-fluoropentanamide?
The InChIKey is VORBBHKPPBZCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45FN2O4/c1-8-26(38-27-17-14-21(30(4,5)9-2)19-23(27)31(6,7)10-3)29(37)33-22-15-16-24(25(35)20-22)34-28(36)13-11-12-18-32/h14-17,19-20,26,35H,8-13,18H2,1-7H3,(H,33,37)(H,34,36).
What are the key properties of N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-5-fluoropentanamide?
N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-5-fluoropentanamide has a molecular weight of 528.71 g/mol, XLogP of 7.64, 14 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]-5-fluoropentanamide is sourced from PubChem (CID 101292230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).