2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-cyanophenyl)carbamoylamino]-2-(4-ethylphenoxy)-5-hydroxyphenyl]hexanamide

C44H54N4O5 — CID 22955856

IUPAC2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-cyanophenyl)carbamoylamino]-2-(4-ethylphenoxy)-5-hydroxyphenyl]hexanamide
SMILESCCCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1cc(O)c(NC(=O)Nc2ccc(C#N)cc2)cc1Oc1ccc(CC)cc1
InChIInChI=1S/C44H54N4O5/c1-9-13-14-39(53-38-24-19-31(43(5,6)11-3)25-34(38)44(7,8)12-4)41(50)47-36-26-37(49)35(27-40(36)52-33-22-17-29(10-2)18-23-33)48-42(51)46-32-20-15-30(28-45)16-21-32/h15-27,39,49H,9-14H2,1-8H3,(H,47,50)(H2,46,48,51)
InChIKeyMFBDORJZOBCTDP-UHFFFAOYSA-N
MW718.94 g/mol
LogP11.21
Rot. Bonds16

About 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-cyanophenyl)carbamoylamino]-2-(4-ethylphenoxy)-5-hydroxyphenyl]hexanamide

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-cyanophenyl)carbamoylamino]-2-(4-ethylphenoxy)-5-hydroxyphenyl]hexanamide (PubChem CID 22955856) has the molecular formula C44H54N4O5 and a molecular weight of 718.94 g/mol. Its IUPAC name is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-cyanophenyl)carbamoylamino]-2-(4-ethylphenoxy)-5-hydroxyphenyl]hexanamide.

Molecular Properties

Compound Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-cyanophenyl)carbamoylamino]-2-(4-ethylphenoxy)-5-hydroxyphenyl]hexanamide
PubChem CID22955856
Molecular FormulaC44H54N4O5
Molecular Weight718.94 g/mol
Exact Mass718.41
IUPAC Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-cyanophenyl)carbamoylamino]-2-(4-ethylphenoxy)-5-hydroxyphenyl]hexanamide
SMILESCCCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1cc(O)c(NC(=O)Nc2ccc(C#N)cc2)cc1Oc1ccc(CC)cc1
InChIInChI=1S/C44H54N4O5/c1-9-13-14-39(53-38-24-19-31(43(5,6)11-3)25-34(38)44(7,8)12-4)41(50)47-36-26-37(49)35(27-40(36)52-33-22-17-29(10-2)18-23-33)48-42(51)46-32-20-15-30(28-45)16-21-32/h15-27,39,49H,9-14H2,1-8H3,(H,47,50)(H2,46,48,51)
InChIKeyMFBDORJZOBCTDP-UHFFFAOYSA-N
XLogP11.21
TPSA132.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.94
LogP ≤ 511.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(3-cyanophenyl)carbamoylamino]-3-hydroxyphenyl]hexanamide
CID 3342010
N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-(4-methylphenoxy)phenyl]-2-(2,4-dimethylphenoxy)octanamide
CID 22085894
N-[4-[[4-(aminomethyl)phenyl]carbamoylamino]-5-hydroxy-2-(4-methoxyphenoxy)phenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]propanamide
CID 20703013
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-fluorophenyl)carbamoylamino]-3-hydroxyphenyl]hexanamide
CID 14029125
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
methyl 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoate
CID 54082912
1-(4-cyanophenyl)-3-[2-hydroxy-4-nitro-5-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]phenyl]urea
CID 102116612
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-[(5-methyl-2-propan-2-ylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethoxy]phenyl]propanamide
CID 59943175
N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-(4-methoxyphenoxy)phenyl]-2-(2,4-dimethylphenoxy)propanamide
CID 58587415
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
N-[2-chloro-4-[(4-cyanophenyl)carbamoylamino]-5-hydroxyphenyl]-2-methylhexanamide
CID 22950647

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-cyanophenyl)carbamoylamino]-2-(4-ethylphenoxy)-5-hydroxyphenyl]hexanamide?
The IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-cyanophenyl)carbamoylamino]-2-(4-ethylphenoxy)-5-hydroxyphenyl]hexanamide (CID 22955856) is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-cyanophenyl)carbamoylamino]-2-(4-ethylphenoxy)-5-hydroxyphenyl]hexanamide.
What is the SMILES notation for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-cyanophenyl)carbamoylamino]-2-(4-ethylphenoxy)-5-hydroxyphenyl]hexanamide?
The canonical SMILES for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-cyanophenyl)carbamoylamino]-2-(4-ethylphenoxy)-5-hydroxyphenyl]hexanamide is CCCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1cc(O)c(NC(=O)Nc2ccc(C#N)cc2)cc1Oc1ccc(CC)cc1.
What is the InChIKey of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-cyanophenyl)carbamoylamino]-2-(4-ethylphenoxy)-5-hydroxyphenyl]hexanamide?
The InChIKey is MFBDORJZOBCTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54N4O5/c1-9-13-14-39(53-38-24-19-31(43(5,6)11-3)25-34(38)44(7,8)12-4)41(50)47-36-26-37(49)35(27-40(36)52-33-22-17-29(10-2)18-23-33)48-42(51)46-32-20-15-30(28-45)16-21-32/h15-27,39,49H,9-14H2,1-8H3,(H,47,50)(H2,46,48,51).
What are the key properties of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-cyanophenyl)carbamoylamino]-2-(4-ethylphenoxy)-5-hydroxyphenyl]hexanamide?
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-cyanophenyl)carbamoylamino]-2-(4-ethylphenoxy)-5-hydroxyphenyl]hexanamide has a molecular weight of 718.94 g/mol, XLogP of 11.21, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-cyanophenyl)carbamoylamino]-2-(4-ethylphenoxy)-5-hydroxyphenyl]hexanamide is sourced from PubChem (CID 22955856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).