2-(4-chloro-2-fluorophenyl)-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-hydroxyacetamide

C22H25ClFNO4 — CID 139008861

IUPAC2-(4-chloro-2-fluorophenyl)-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-hydroxyacetamide
SMILESCCOc1ccc(C2(CNC(=O)C(O)c3ccc(Cl)cc3F)CCOCC2)cc1
InChIInChI=1S/C22H25ClFNO4/c1-2-29-17-6-3-15(4-7-17)22(9-11-28-12-10-22)14-25-21(27)20(26)18-8-5-16(23)13-19(18)24/h3-8,13,20,26H,2,9-12,14H2,1H3,(H,25,27)
InChIKeyABCNGUFGFGZMAX-UHFFFAOYSA-N
MW421.90 g/mol
LogP3.78
Rot. Bonds7

About 2-(4-chloro-2-fluorophenyl)-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-hydroxyacetamide

2-(4-chloro-2-fluorophenyl)-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-hydroxyacetamide (PubChem CID 139008861) has the molecular formula C22H25ClFNO4 and a molecular weight of 421.90 g/mol. Its IUPAC name is 2-(4-chloro-2-fluorophenyl)-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-hydroxyacetamide.

Molecular Properties

Compound Name2-(4-chloro-2-fluorophenyl)-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-hydroxyacetamide
PubChem CID139008861
Molecular FormulaC22H25ClFNO4
Molecular Weight421.90 g/mol
Exact Mass421.15
IUPAC Name2-(4-chloro-2-fluorophenyl)-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-hydroxyacetamide
SMILESCCOc1ccc(C2(CNC(=O)C(O)c3ccc(Cl)cc3F)CCOCC2)cc1
InChIInChI=1S/C22H25ClFNO4/c1-2-29-17-6-3-15(4-7-17)22(9-11-28-12-10-22)14-25-21(27)20(26)18-8-5-16(23)13-19(18)24/h3-8,13,20,26H,2,9-12,14H2,1H3,(H,25,27)
InChIKeyABCNGUFGFGZMAX-UHFFFAOYSA-N
XLogP3.78
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.90
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chlorophenyl)-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]propanamide
CID 60573347
(E)-N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 98935516
2-amino-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-(oxan-4-yl)acetamide
CID 120789798
N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-[ethyl(methyl)amino]-2-phenylacetamide
CID 56581468
1-[(3-chlorophenyl)methyl]-3-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111176891
2-(3-chlorophenoxy)-N-[(4-phenyloxan-4-yl)methyl]butanamide
CID 133186777
2-(4-chlorophenyl)-N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-hydroxyacetamide
CID 139008870
(2R)-2-amino-N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]propanamide;hydrochloride
CID 119303662
5-amino-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylbenzamide;hydrochloride
CID 120625639
4-chloro-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]benzamide
CID 40617546
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126521
1-[[[2-(4-chloro-2-fluorophenyl)-2-hydroxyacetyl]amino]methyl]cyclopent-3-ene-1-carboxylic acid
CID 166284840

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluorophenyl)-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-hydroxyacetamide?
The IUPAC name of 2-(4-chloro-2-fluorophenyl)-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-hydroxyacetamide (CID 139008861) is 2-(4-chloro-2-fluorophenyl)-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-hydroxyacetamide.
What is the SMILES notation for 2-(4-chloro-2-fluorophenyl)-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-hydroxyacetamide?
The canonical SMILES for 2-(4-chloro-2-fluorophenyl)-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-hydroxyacetamide is CCOc1ccc(C2(CNC(=O)C(O)c3ccc(Cl)cc3F)CCOCC2)cc1.
What is the InChIKey of 2-(4-chloro-2-fluorophenyl)-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-hydroxyacetamide?
The InChIKey is ABCNGUFGFGZMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFNO4/c1-2-29-17-6-3-15(4-7-17)22(9-11-28-12-10-22)14-25-21(27)20(26)18-8-5-16(23)13-19(18)24/h3-8,13,20,26H,2,9-12,14H2,1H3,(H,25,27).
What are the key properties of 2-(4-chloro-2-fluorophenyl)-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-hydroxyacetamide?
2-(4-chloro-2-fluorophenyl)-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-hydroxyacetamide has a molecular weight of 421.90 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluorophenyl)-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-hydroxyacetamide is sourced from PubChem (CID 139008861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).