2-[2-[(2R,4S,6S)-4-acetamido-6-(3-chlorophenyl)-4-methyloxan-2-yl]-4-ethylphenoxy]acetic acid

C24H28ClNO5 — CID 110166321

IUPAC2-[2-[(2R,4S,6S)-4-acetamido-6-(3-chlorophenyl)-4-methyloxan-2-yl]-4-ethylphenoxy]acetic acid
SMILESCCc1ccc(OCC(=O)O)c([C@H]2C[C@@](C)(NC(C)=O)C[C@@H](c3cccc(Cl)c3)O2)c1
InChIInChI=1S/C24H28ClNO5/c1-4-16-8-9-20(30-14-23(28)29)19(10-16)22-13-24(3,26-15(2)27)12-21(31-22)17-6-5-7-18(25)11-17/h5-11,21-22H,4,12-14H2,1-3H3,(H,26,27)(H,28,29)/t21-,22+,24-/m0/s1
InChIKeyBKCNCCROULNLFW-ZDXQCDESSA-N
MW445.94 g/mol
LogP4.85
Rot. Bonds7

About 2-[2-[(2R,4S,6S)-4-acetamido-6-(3-chlorophenyl)-4-methyloxan-2-yl]-4-ethylphenoxy]acetic acid

2-[2-[(2R,4S,6S)-4-acetamido-6-(3-chlorophenyl)-4-methyloxan-2-yl]-4-ethylphenoxy]acetic acid (PubChem CID 110166321) has the molecular formula C24H28ClNO5 and a molecular weight of 445.94 g/mol. Its IUPAC name is 2-[2-[(2R,4S,6S)-4-acetamido-6-(3-chlorophenyl)-4-methyloxan-2-yl]-4-ethylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(2R,4S,6S)-4-acetamido-6-(3-chlorophenyl)-4-methyloxan-2-yl]-4-ethylphenoxy]acetic acid
PubChem CID110166321
Molecular FormulaC24H28ClNO5
Molecular Weight445.94 g/mol
Exact Mass445.17
IUPAC Name2-[2-[(2R,4S,6S)-4-acetamido-6-(3-chlorophenyl)-4-methyloxan-2-yl]-4-ethylphenoxy]acetic acid
SMILESCCc1ccc(OCC(=O)O)c([C@H]2C[C@@](C)(NC(C)=O)C[C@@H](c3cccc(Cl)c3)O2)c1
InChIInChI=1S/C24H28ClNO5/c1-4-16-8-9-20(30-14-23(28)29)19(10-16)22-13-24(3,26-15(2)27)12-21(31-22)17-6-5-7-18(25)11-17/h5-11,21-22H,4,12-14H2,1-3H3,(H,26,27)(H,28,29)/t21-,22+,24-/m0/s1
InChIKeyBKCNCCROULNLFW-ZDXQCDESSA-N
XLogP4.85
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.94
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-[(2R,4S,6S)-4-acetamido-6-(3-chlorophenyl)-4-methyloxan-2-yl]-4-ethylphenoxy]acetic acid with MolForge

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Related Compounds

2-[2-[(2R,4S,6S)-4-acetamido-6-(4-chlorophenyl)-4-methyloxan-2-yl]-4-phenylphenoxy]acetic acid
CID 110077628
2-[2-[(2R,4R,6S)-4-acetamido-6-(4-chlorophenyl)-4-methyloxan-2-yl]-4-propan-2-ylphenoxy]acetic acid
CID 110166441
2-[4-chloro-2-[(2R,4S,6S)-6-(3-chlorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-5-methylphenoxy]acetic acid
CID 155988368
N-[(2R,4S,6S)-2-(4-chloro-2-fluorophenyl)-6-(3-chlorophenyl)-4-methyloxan-4-yl]acetamide
CID 110155138
2-[2-[(2R,4S,6S)-4-acetamido-6-(4-chlorophenyl)-4-methyloxan-2-yl]-5-tert-butylphenoxy]acetic acid
CID 110166360
N-[(2S,6R)-2,6-bis(3-chlorophenyl)-4-methyloxan-4-yl]propanamide
CID 110155144
N-[(2R,4S,6S)-2-(3-chlorophenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-2-phenylacetamide
CID 129453811
N-[(2R,4S,6S)-2-(4-chloro-2-fluorophenyl)-6-(3-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide
CID 110155166
3-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4-propoxybenzoic acid
CID 110166406
2-[2-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4,6-dimethylphenoxy]acetic acid
CID 110166409
N-[(2S,4S,6R)-2-(3-chlorophenyl)-6-(2,4-difluorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide
CID 110155160
N-[(2S,4S,6R)-2-(3-chlorophenyl)-6-(2,4-difluorophenyl)-4-methyloxan-4-yl]-2-methylpropanamide
CID 110155150

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R,4S,6S)-4-acetamido-6-(3-chlorophenyl)-4-methyloxan-2-yl]-4-ethylphenoxy]acetic acid?
The IUPAC name of 2-[2-[(2R,4S,6S)-4-acetamido-6-(3-chlorophenyl)-4-methyloxan-2-yl]-4-ethylphenoxy]acetic acid (CID 110166321) is 2-[2-[(2R,4S,6S)-4-acetamido-6-(3-chlorophenyl)-4-methyloxan-2-yl]-4-ethylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(2R,4S,6S)-4-acetamido-6-(3-chlorophenyl)-4-methyloxan-2-yl]-4-ethylphenoxy]acetic acid?
The canonical SMILES for 2-[2-[(2R,4S,6S)-4-acetamido-6-(3-chlorophenyl)-4-methyloxan-2-yl]-4-ethylphenoxy]acetic acid is CCc1ccc(OCC(=O)O)c([C@H]2C[C@@](C)(NC(C)=O)C[C@@H](c3cccc(Cl)c3)O2)c1.
What is the InChIKey of 2-[2-[(2R,4S,6S)-4-acetamido-6-(3-chlorophenyl)-4-methyloxan-2-yl]-4-ethylphenoxy]acetic acid?
The InChIKey is BKCNCCROULNLFW-ZDXQCDESSA-N. The full InChI is InChI=1S/C24H28ClNO5/c1-4-16-8-9-20(30-14-23(28)29)19(10-16)22-13-24(3,26-15(2)27)12-21(31-22)17-6-5-7-18(25)11-17/h5-11,21-22H,4,12-14H2,1-3H3,(H,26,27)(H,28,29)/t21-,22+,24-/m0/s1.
What are the key properties of 2-[2-[(2R,4S,6S)-4-acetamido-6-(3-chlorophenyl)-4-methyloxan-2-yl]-4-ethylphenoxy]acetic acid?
2-[2-[(2R,4S,6S)-4-acetamido-6-(3-chlorophenyl)-4-methyloxan-2-yl]-4-ethylphenoxy]acetic acid has a molecular weight of 445.94 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R,4S,6S)-4-acetamido-6-(3-chlorophenyl)-4-methyloxan-2-yl]-4-ethylphenoxy]acetic acid is sourced from PubChem (CID 110166321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).