N-[5-cyclohexyl-1-[4-(4-fluorobutoxy)phenyl]-1-hydroxypentan-2-yl]-3-(4-hydroxyphenoxy)propanamide

C30H42FNO5 — CID 91222410

IUPACN-[5-cyclohexyl-1-[4-(4-fluorobutoxy)phenyl]-1-hydroxypentan-2-yl]-3-(4-hydroxyphenoxy)propanamide
SMILESO=C(CCOc1ccc(O)cc1)NC(CCCC1CCCCC1)C(O)c1ccc(OCCCCF)cc1
InChIInChI=1S/C30H42FNO5/c31-20-4-5-21-36-26-15-11-24(12-16-26)30(35)28(10-6-9-23-7-2-1-3-8-23)32-29(34)19-22-37-27-17-13-25(33)14-18-27/h11-18,23,28,30,33,35H,1-10,19-22H2,(H,32,34)
InChIKeyFWMRIDUJUHWWJM-UHFFFAOYSA-N
MW515.67 g/mol
LogP6.26
Rot. Bonds16

About N-[5-cyclohexyl-1-[4-(4-fluorobutoxy)phenyl]-1-hydroxypentan-2-yl]-3-(4-hydroxyphenoxy)propanamide

N-[5-cyclohexyl-1-[4-(4-fluorobutoxy)phenyl]-1-hydroxypentan-2-yl]-3-(4-hydroxyphenoxy)propanamide (PubChem CID 91222410) has the molecular formula C30H42FNO5 and a molecular weight of 515.67 g/mol. Its IUPAC name is N-[5-cyclohexyl-1-[4-(4-fluorobutoxy)phenyl]-1-hydroxypentan-2-yl]-3-(4-hydroxyphenoxy)propanamide.

Molecular Properties

Compound NameN-[5-cyclohexyl-1-[4-(4-fluorobutoxy)phenyl]-1-hydroxypentan-2-yl]-3-(4-hydroxyphenoxy)propanamide
PubChem CID91222410
Molecular FormulaC30H42FNO5
Molecular Weight515.67 g/mol
Exact Mass515.30
IUPAC NameN-[5-cyclohexyl-1-[4-(4-fluorobutoxy)phenyl]-1-hydroxypentan-2-yl]-3-(4-hydroxyphenoxy)propanamide
SMILESO=C(CCOc1ccc(O)cc1)NC(CCCC1CCCCC1)C(O)c1ccc(OCCCCF)cc1
InChIInChI=1S/C30H42FNO5/c31-20-4-5-21-36-26-15-11-24(12-16-26)30(35)28(10-6-9-23-7-2-1-3-8-23)32-29(34)19-22-37-27-17-13-25(33)14-18-27/h11-18,23,28,30,33,35H,1-10,19-22H2,(H,32,34)
InChIKeyFWMRIDUJUHWWJM-UHFFFAOYSA-N
XLogP6.26
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.67
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-cyclohexyl-1-[4-(4-fluorobutoxy)phenyl]-1-hydroxypentan-2-yl]-3-(4-hydroxyphenoxy)propanamide?
The IUPAC name of N-[5-cyclohexyl-1-[4-(4-fluorobutoxy)phenyl]-1-hydroxypentan-2-yl]-3-(4-hydroxyphenoxy)propanamide (CID 91222410) is N-[5-cyclohexyl-1-[4-(4-fluorobutoxy)phenyl]-1-hydroxypentan-2-yl]-3-(4-hydroxyphenoxy)propanamide.
What is the SMILES notation for N-[5-cyclohexyl-1-[4-(4-fluorobutoxy)phenyl]-1-hydroxypentan-2-yl]-3-(4-hydroxyphenoxy)propanamide?
The canonical SMILES for N-[5-cyclohexyl-1-[4-(4-fluorobutoxy)phenyl]-1-hydroxypentan-2-yl]-3-(4-hydroxyphenoxy)propanamide is O=C(CCOc1ccc(O)cc1)NC(CCCC1CCCCC1)C(O)c1ccc(OCCCCF)cc1.
What is the InChIKey of N-[5-cyclohexyl-1-[4-(4-fluorobutoxy)phenyl]-1-hydroxypentan-2-yl]-3-(4-hydroxyphenoxy)propanamide?
The InChIKey is FWMRIDUJUHWWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42FNO5/c31-20-4-5-21-36-26-15-11-24(12-16-26)30(35)28(10-6-9-23-7-2-1-3-8-23)32-29(34)19-22-37-27-17-13-25(33)14-18-27/h11-18,23,28,30,33,35H,1-10,19-22H2,(H,32,34).
What are the key properties of N-[5-cyclohexyl-1-[4-(4-fluorobutoxy)phenyl]-1-hydroxypentan-2-yl]-3-(4-hydroxyphenoxy)propanamide?
N-[5-cyclohexyl-1-[4-(4-fluorobutoxy)phenyl]-1-hydroxypentan-2-yl]-3-(4-hydroxyphenoxy)propanamide has a molecular weight of 515.67 g/mol, XLogP of 6.26, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyclohexyl-1-[4-(4-fluorobutoxy)phenyl]-1-hydroxypentan-2-yl]-3-(4-hydroxyphenoxy)propanamide is sourced from PubChem (CID 91222410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).