N-cyclopropyl-4-(4-fluorophenyl)-N-[(2-hexoxyphenyl)-dihydroxymethyl]benzamide

C29H32FNO4 — CID 145060429

IUPACN-cyclopropyl-4-(4-fluorophenyl)-N-[(2-hexoxyphenyl)-dihydroxymethyl]benzamide
SMILESCCCCCCOc1ccccc1C(O)(O)N(C(=O)c1ccc(-c2ccc(F)cc2)cc1)C1CC1
InChIInChI=1S/C29H32FNO4/c1-2-3-4-7-20-35-27-9-6-5-8-26(27)29(33,34)31(25-18-19-25)28(32)23-12-10-21(11-13-23)22-14-16-24(30)17-15-22/h5-6,8-17,25,33-34H,2-4,7,18-20H2,1H3
InChIKeyIFCIFGDDOFOOQG-UHFFFAOYSA-N
MW477.58 g/mol
LogP5.85
Rot. Bonds11

About N-cyclopropyl-4-(4-fluorophenyl)-N-[(2-hexoxyphenyl)-dihydroxymethyl]benzamide

N-cyclopropyl-4-(4-fluorophenyl)-N-[(2-hexoxyphenyl)-dihydroxymethyl]benzamide (PubChem CID 145060429) has the molecular formula C29H32FNO4 and a molecular weight of 477.58 g/mol. Its IUPAC name is N-cyclopropyl-4-(4-fluorophenyl)-N-[(2-hexoxyphenyl)-dihydroxymethyl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-(4-fluorophenyl)-N-[(2-hexoxyphenyl)-dihydroxymethyl]benzamide
PubChem CID145060429
Molecular FormulaC29H32FNO4
Molecular Weight477.58 g/mol
Exact Mass477.23
IUPAC NameN-cyclopropyl-4-(4-fluorophenyl)-N-[(2-hexoxyphenyl)-dihydroxymethyl]benzamide
SMILESCCCCCCOc1ccccc1C(O)(O)N(C(=O)c1ccc(-c2ccc(F)cc2)cc1)C1CC1
InChIInChI=1S/C29H32FNO4/c1-2-3-4-7-20-35-27-9-6-5-8-26(27)29(33,34)31(25-18-19-25)28(32)23-12-10-21(11-13-23)22-14-16-24(30)17-15-22/h5-6,8-17,25,33-34H,2-4,7,18-20H2,1H3
InChIKeyIFCIFGDDOFOOQG-UHFFFAOYSA-N
XLogP5.85
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.58
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-[2-[[cyclopropyl-(4-thiophen-2-ylbenzoyl)amino]-dihydroxymethyl]phenoxy]hexanoic acid
CID 145060815
N-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 145060609
4-(furan-2-yl)-N-[(2-hexoxyphenyl)-dihydroxymethyl]-N-propan-2-ylbenzamide
CID 145061032
N-[(2-hexoxyphenyl)methyl]-N-(1-hydroxycyclopropyl)-4-[2-(trifluoromethyl)phenyl]benzamide
CID 145060556
N-[(2-hexoxyphenyl)methyl]-N-(1-hydroxycyclopropyl)-4-[3-(trifluoromethyl)phenyl]benzamide
CID 145060810
N-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-naphthalen-1-ylbenzamide
CID 145060856
4-(2-nonoxyphenyl)benzamide
CID 67822371
N-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-(2-methylphenyl)benzamide;formic acid
CID 145060536
1-(2-decoxyphenyl)-3-[4-(4-dodecylphenyl)phenyl]propane-1,3-dione
CID 10531990
4-(3-fluoro-4-hexoxyphenyl)benzoic acid
CID 54340941
4-(3-fluoro-4-heptoxyphenyl)benzoic acid
CID 54109245
1-tert-butyl-2-heptoxybenzene
CID 64763672

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-(4-fluorophenyl)-N-[(2-hexoxyphenyl)-dihydroxymethyl]benzamide?
The IUPAC name of N-cyclopropyl-4-(4-fluorophenyl)-N-[(2-hexoxyphenyl)-dihydroxymethyl]benzamide (CID 145060429) is N-cyclopropyl-4-(4-fluorophenyl)-N-[(2-hexoxyphenyl)-dihydroxymethyl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-(4-fluorophenyl)-N-[(2-hexoxyphenyl)-dihydroxymethyl]benzamide?
The canonical SMILES for N-cyclopropyl-4-(4-fluorophenyl)-N-[(2-hexoxyphenyl)-dihydroxymethyl]benzamide is CCCCCCOc1ccccc1C(O)(O)N(C(=O)c1ccc(-c2ccc(F)cc2)cc1)C1CC1.
What is the InChIKey of N-cyclopropyl-4-(4-fluorophenyl)-N-[(2-hexoxyphenyl)-dihydroxymethyl]benzamide?
The InChIKey is IFCIFGDDOFOOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FNO4/c1-2-3-4-7-20-35-27-9-6-5-8-26(27)29(33,34)31(25-18-19-25)28(32)23-12-10-21(11-13-23)22-14-16-24(30)17-15-22/h5-6,8-17,25,33-34H,2-4,7,18-20H2,1H3.
What are the key properties of N-cyclopropyl-4-(4-fluorophenyl)-N-[(2-hexoxyphenyl)-dihydroxymethyl]benzamide?
N-cyclopropyl-4-(4-fluorophenyl)-N-[(2-hexoxyphenyl)-dihydroxymethyl]benzamide has a molecular weight of 477.58 g/mol, XLogP of 5.85, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-(4-fluorophenyl)-N-[(2-hexoxyphenyl)-dihydroxymethyl]benzamide is sourced from PubChem (CID 145060429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).