3,5-bis(4-fluoro-3-methylphenyl)-4-(2-hydroxyethoxy)-N-(8-phenyloctyl)benzamide

C37H41F2NO3 — CID 22237492

IUPAC3,5-bis(4-fluoro-3-methylphenyl)-4-(2-hydroxyethoxy)-N-(8-phenyloctyl)benzamide
SMILESCc1cc(-c2cc(C(=O)NCCCCCCCCc3ccccc3)cc(-c3ccc(F)c(C)c3)c2OCCO)ccc1F
InChIInChI=1S/C37H41F2NO3/c1-26-22-29(15-17-34(26)38)32-24-31(25-33(36(32)43-21-20-41)30-16-18-35(39)27(2)23-30)37(42)40-19-11-6-4-3-5-8-12-28-13-9-7-10-14-28/h7,9-10,13-18,22-25,41H,3-6,8,11-12,19-21H2,1-2H3,(H,40,42)
InChIKeyKMFUCXSMRVCHHQ-UHFFFAOYSA-N
MW585.74 g/mol
LogP8.60
Rot. Bonds15

About 3,5-bis(4-fluoro-3-methylphenyl)-4-(2-hydroxyethoxy)-N-(8-phenyloctyl)benzamide

3,5-bis(4-fluoro-3-methylphenyl)-4-(2-hydroxyethoxy)-N-(8-phenyloctyl)benzamide (PubChem CID 22237492) has the molecular formula C37H41F2NO3 and a molecular weight of 585.74 g/mol. Its IUPAC name is 3,5-bis(4-fluoro-3-methylphenyl)-4-(2-hydroxyethoxy)-N-(8-phenyloctyl)benzamide.

Molecular Properties

Compound Name3,5-bis(4-fluoro-3-methylphenyl)-4-(2-hydroxyethoxy)-N-(8-phenyloctyl)benzamide
PubChem CID22237492
Molecular FormulaC37H41F2NO3
Molecular Weight585.74 g/mol
Exact Mass585.31
IUPAC Name3,5-bis(4-fluoro-3-methylphenyl)-4-(2-hydroxyethoxy)-N-(8-phenyloctyl)benzamide
SMILESCc1cc(-c2cc(C(=O)NCCCCCCCCc3ccccc3)cc(-c3ccc(F)c(C)c3)c2OCCO)ccc1F
InChIInChI=1S/C37H41F2NO3/c1-26-22-29(15-17-34(26)38)32-24-31(25-33(36(32)43-21-20-41)30-16-18-35(39)27(2)23-30)37(42)40-19-11-6-4-3-5-8-12-28-13-9-7-10-14-28/h7,9-10,13-18,22-25,41H,3-6,8,11-12,19-21H2,1-2H3,(H,40,42)
InChIKeyKMFUCXSMRVCHHQ-UHFFFAOYSA-N
XLogP8.60
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.74
LogP ≤ 58.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2,6-bis(3-chloro-4-fluorophenyl)-4-(8-phenyloctylcarbamoyl)phenoxy]acetic acid
CID 22237699
4-[2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]ethoxy]-N-(8-phenyloctyl)-3,5-bis[3-(trifluoromethyl)phenyl]benzamide
CID 139915404
4-fluoro-N-(5-hydroxypentyl)-3-methylbenzamide
CID 107317159
2-hydroxy-4-[[4-(8-phenyloctylcarbamoyl)-2,6-bis[3-(trifluoromethyl)phenyl]phenoxy]methyl]benzoic acid
CID 22237420
6,7-dimethoxy-4-(4-methylphenyl)-N-(2-phenylethyl)naphthalene-2-carboxamide
CID 21209618
1-N,3-N-bis[3-(dimethylamino)propyl]-5-methoxy-4-(6-phenylhexoxy)benzene-1,3-dicarboxamide
CID 19930259
4-chloro-N-(4-phenylbutyl)benzamide
CID 2057490
[2-bromo-6-(2-fluorophenyl)-4-(3-phenylpropylcarbamoyl)phenyl] acetate
CID 70146568
4-[2-[2-bromo-4-(8-phenyloctylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]ethoxy]-2-hydroxybenzoic acid
CID 22237641
2-fluoro-N-(4-phenylbutyl)benzamide
CID 2057513
N-[2-(3-chlorophenyl)ethyl]-4-fluoro-3-methylbenzamide
CID 63213299
N-(4-chlorobutyl)-4-fluoro-3-methylbenzamide
CID 106845201

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(4-fluoro-3-methylphenyl)-4-(2-hydroxyethoxy)-N-(8-phenyloctyl)benzamide?
The IUPAC name of 3,5-bis(4-fluoro-3-methylphenyl)-4-(2-hydroxyethoxy)-N-(8-phenyloctyl)benzamide (CID 22237492) is 3,5-bis(4-fluoro-3-methylphenyl)-4-(2-hydroxyethoxy)-N-(8-phenyloctyl)benzamide.
What is the SMILES notation for 3,5-bis(4-fluoro-3-methylphenyl)-4-(2-hydroxyethoxy)-N-(8-phenyloctyl)benzamide?
The canonical SMILES for 3,5-bis(4-fluoro-3-methylphenyl)-4-(2-hydroxyethoxy)-N-(8-phenyloctyl)benzamide is Cc1cc(-c2cc(C(=O)NCCCCCCCCc3ccccc3)cc(-c3ccc(F)c(C)c3)c2OCCO)ccc1F.
What is the InChIKey of 3,5-bis(4-fluoro-3-methylphenyl)-4-(2-hydroxyethoxy)-N-(8-phenyloctyl)benzamide?
The InChIKey is KMFUCXSMRVCHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41F2NO3/c1-26-22-29(15-17-34(26)38)32-24-31(25-33(36(32)43-21-20-41)30-16-18-35(39)27(2)23-30)37(42)40-19-11-6-4-3-5-8-12-28-13-9-7-10-14-28/h7,9-10,13-18,22-25,41H,3-6,8,11-12,19-21H2,1-2H3,(H,40,42).
What are the key properties of 3,5-bis(4-fluoro-3-methylphenyl)-4-(2-hydroxyethoxy)-N-(8-phenyloctyl)benzamide?
3,5-bis(4-fluoro-3-methylphenyl)-4-(2-hydroxyethoxy)-N-(8-phenyloctyl)benzamide has a molecular weight of 585.74 g/mol, XLogP of 8.60, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(4-fluoro-3-methylphenyl)-4-(2-hydroxyethoxy)-N-(8-phenyloctyl)benzamide is sourced from PubChem (CID 22237492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).