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

C25H30ClNO5 — CID 110166441

IUPAC2-[2-[(2R,4R,6S)-4-acetamido-6-(4-chlorophenyl)-4-methyloxan-2-yl]-4-propan-2-ylphenoxy]acetic acid
SMILESCC(=O)N[C@]1(C)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2cc(C(C)C)ccc2OCC(=O)O)C1
InChIInChI=1S/C25H30ClNO5/c1-15(2)18-7-10-21(31-14-24(29)30)20(11-18)23-13-25(4,27-16(3)28)12-22(32-23)17-5-8-19(26)9-6-17/h5-11,15,22-23H,12-14H2,1-4H3,(H,27,28)(H,29,30)/t22-,23+,25+/m0/s1
InChIKeySGKFSQQLMIRFRN-JBRSBNLGSA-N
MW459.97 g/mol
LogP5.41
Rot. Bonds7

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

2-[2-[(2R,4R,6S)-4-acetamido-6-(4-chlorophenyl)-4-methyloxan-2-yl]-4-propan-2-ylphenoxy]acetic acid (PubChem CID 110166441) has the molecular formula C25H30ClNO5 and a molecular weight of 459.97 g/mol. Its IUPAC name is 2-[2-[(2R,4R,6S)-4-acetamido-6-(4-chlorophenyl)-4-methyloxan-2-yl]-4-propan-2-ylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(2R,4R,6S)-4-acetamido-6-(4-chlorophenyl)-4-methyloxan-2-yl]-4-propan-2-ylphenoxy]acetic acid
PubChem CID110166441
Molecular FormulaC25H30ClNO5
Molecular Weight459.97 g/mol
Exact Mass459.18
IUPAC Name2-[2-[(2R,4R,6S)-4-acetamido-6-(4-chlorophenyl)-4-methyloxan-2-yl]-4-propan-2-ylphenoxy]acetic acid
SMILESCC(=O)N[C@]1(C)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2cc(C(C)C)ccc2OCC(=O)O)C1
InChIInChI=1S/C25H30ClNO5/c1-15(2)18-7-10-21(31-14-24(29)30)20(11-18)23-13-25(4,27-16(3)28)12-22(32-23)17-5-8-19(26)9-6-17/h5-11,15,22-23H,12-14H2,1-4H3,(H,27,28)(H,29,30)/t22-,23+,25+/m0/s1
InChIKeySGKFSQQLMIRFRN-JBRSBNLGSA-N
XLogP5.41
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.97
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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,4S,6S)-4-acetamido-6-(4-chlorophenyl)-4-methyloxan-2-yl]-5-tert-butylphenoxy]acetic acid
CID 110166360
2-[2-[(2R,4S,6S)-4-acetamido-6-(3-chlorophenyl)-4-methyloxan-2-yl]-4-ethylphenoxy]acetic acid
CID 110166321
N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(2,5-difluorophenyl)-4-methyloxan-4-yl]acetamide
CID 110155068
2-[2-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4,6-dimethylphenoxy]acetic acid
CID 110166409
N-[(2R,4R,6S)-2-(4-acetamidophenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-2-methylpropanamide
CID 110155103
2-[4-chloro-2-[(2R,4S,6S)-6-(3-chlorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-5-methylphenoxy]acetic acid
CID 155988368
2-[2-(carboxymethoxy)-4-propan-2-ylphenoxy]acetic acid
CID 20697686
N-[(2R,4S,6S)-2-(4-chloro-2-fluorophenyl)-6-(3-chlorophenyl)-4-methyloxan-4-yl]acetamide
CID 110155138
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-(4-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide
CID 110155129
N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(3,4-difluorophenyl)-4-methyloxan-4-yl]propanamide
CID 110155085

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R,4R,6S)-4-acetamido-6-(4-chlorophenyl)-4-methyloxan-2-yl]-4-propan-2-ylphenoxy]acetic acid?
The IUPAC name of 2-[2-[(2R,4R,6S)-4-acetamido-6-(4-chlorophenyl)-4-methyloxan-2-yl]-4-propan-2-ylphenoxy]acetic acid (CID 110166441) is 2-[2-[(2R,4R,6S)-4-acetamido-6-(4-chlorophenyl)-4-methyloxan-2-yl]-4-propan-2-ylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(2R,4R,6S)-4-acetamido-6-(4-chlorophenyl)-4-methyloxan-2-yl]-4-propan-2-ylphenoxy]acetic acid?
The canonical SMILES for 2-[2-[(2R,4R,6S)-4-acetamido-6-(4-chlorophenyl)-4-methyloxan-2-yl]-4-propan-2-ylphenoxy]acetic acid is CC(=O)N[C@]1(C)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2cc(C(C)C)ccc2OCC(=O)O)C1.
What is the InChIKey of 2-[2-[(2R,4R,6S)-4-acetamido-6-(4-chlorophenyl)-4-methyloxan-2-yl]-4-propan-2-ylphenoxy]acetic acid?
The InChIKey is SGKFSQQLMIRFRN-JBRSBNLGSA-N. The full InChI is InChI=1S/C25H30ClNO5/c1-15(2)18-7-10-21(31-14-24(29)30)20(11-18)23-13-25(4,27-16(3)28)12-22(32-23)17-5-8-19(26)9-6-17/h5-11,15,22-23H,12-14H2,1-4H3,(H,27,28)(H,29,30)/t22-,23+,25+/m0/s1.
What are the key properties of 2-[2-[(2R,4R,6S)-4-acetamido-6-(4-chlorophenyl)-4-methyloxan-2-yl]-4-propan-2-ylphenoxy]acetic acid?
2-[2-[(2R,4R,6S)-4-acetamido-6-(4-chlorophenyl)-4-methyloxan-2-yl]-4-propan-2-ylphenoxy]acetic acid has a molecular weight of 459.97 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R,4R,6S)-4-acetamido-6-(4-chlorophenyl)-4-methyloxan-2-yl]-4-propan-2-ylphenoxy]acetic acid is sourced from PubChem (CID 110166441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).