2-[4-chloro-2-[(2R,4S,6S)-6-(3-chlorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-5-methylphenoxy]acetic acid

C24H27Cl2NO6 — CID 155988368

IUPAC2-[4-chloro-2-[(2R,4S,6S)-6-(3-chlorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-5-methylphenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)c([C@H]2C[C@@](C)(NC(=O)CCO)C[C@@H](c3cccc(Cl)c3)O2)cc1Cl
InChIInChI=1S/C24H27Cl2NO6/c1-14-8-19(32-13-23(30)31)17(10-18(14)26)21-12-24(2,27-22(29)6-7-28)11-20(33-21)15-4-3-5-16(25)9-15/h3-5,8-10,20-21,28H,6-7,11-13H2,1-2H3,(H,27,29)(H,30,31)/t20-,21+,24-/m0/s1
InChIKeyTXYDFXOCHAOCQH-IMSXRSKXSA-N
MW496.39 g/mol
LogP4.62
Rot. Bonds8

About 2-[4-chloro-2-[(2R,4S,6S)-6-(3-chlorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-5-methylphenoxy]acetic acid

2-[4-chloro-2-[(2R,4S,6S)-6-(3-chlorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-5-methylphenoxy]acetic acid (PubChem CID 155988368) has the molecular formula C24H27Cl2NO6 and a molecular weight of 496.39 g/mol. Its IUPAC name is 2-[4-chloro-2-[(2R,4S,6S)-6-(3-chlorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-5-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[(2R,4S,6S)-6-(3-chlorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-5-methylphenoxy]acetic acid
PubChem CID155988368
Molecular FormulaC24H27Cl2NO6
Molecular Weight496.39 g/mol
Exact Mass495.12
IUPAC Name2-[4-chloro-2-[(2R,4S,6S)-6-(3-chlorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-5-methylphenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)c([C@H]2C[C@@](C)(NC(=O)CCO)C[C@@H](c3cccc(Cl)c3)O2)cc1Cl
InChIInChI=1S/C24H27Cl2NO6/c1-14-8-19(32-13-23(30)31)17(10-18(14)26)21-12-24(2,27-22(29)6-7-28)11-20(33-21)15-4-3-5-16(25)9-15/h3-5,8-10,20-21,28H,6-7,11-13H2,1-2H3,(H,27,29)(H,30,31)/t20-,21+,24-/m0/s1
InChIKeyTXYDFXOCHAOCQH-IMSXRSKXSA-N
XLogP4.62
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.39
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(2R,4S,6S)-4-acetamido-6-(3-chlorophenyl)-4-methyloxan-2-yl]-4-ethylphenoxy]acetic acid
CID 110166321
N-[(2S,6R)-2,6-bis(3-chlorophenyl)-4-methyloxan-4-yl]propanamide
CID 110155144
N-[(2R,4S,6S)-2-(4-chloro-2-fluorophenyl)-6-(3-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide
CID 110155166
N-[(2R,4R,6S)-2-(3-bromophenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide
CID 110155212
N-[(2S,4S,6R)-2-(3-chlorophenyl)-6-(2,4-difluorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide
CID 110155160
N-[(2R,4R,6S)-2-(3-bromophenyl)-6-(3-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide
CID 110155228
2-[2-[(2R,4S,6S)-4-acetamido-6-(4-chlorophenyl)-4-methyloxan-2-yl]-5-tert-butylphenoxy]acetic acid
CID 110166360
N-[(2R,4S,6S)-2-(3-chlorophenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-2-phenylacetamide
CID 129453811
2-[2-[(2R,4S,6S)-4-acetamido-6-(4-chlorophenyl)-4-methyloxan-2-yl]-4-phenylphenoxy]acetic acid
CID 110077628
2-[4-chloro-2-[(2S,3R,5R,6R)-6-(3-chlorophenyl)-5-phenyl-3-prop-1-en-2-yloxan-2-yl]-5-methylphenoxy]acetic acid
CID 175659449
N-[(2R,4S,6S)-2-(4-chloro-2-fluorophenyl)-6-(3-chlorophenyl)-4-methyloxan-4-yl]acetamide
CID 110155138
2-[2-[(2R,4R,6S)-4-acetamido-6-(4-chlorophenyl)-4-methyloxan-2-yl]-4-propan-2-ylphenoxy]acetic acid
CID 110166441

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(2R,4S,6S)-6-(3-chlorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-5-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[(2R,4S,6S)-6-(3-chlorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-5-methylphenoxy]acetic acid (CID 155988368) is 2-[4-chloro-2-[(2R,4S,6S)-6-(3-chlorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-5-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[(2R,4S,6S)-6-(3-chlorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-5-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[(2R,4S,6S)-6-(3-chlorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-5-methylphenoxy]acetic acid is Cc1cc(OCC(=O)O)c([C@H]2C[C@@](C)(NC(=O)CCO)C[C@@H](c3cccc(Cl)c3)O2)cc1Cl.
What is the InChIKey of 2-[4-chloro-2-[(2R,4S,6S)-6-(3-chlorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-5-methylphenoxy]acetic acid?
The InChIKey is TXYDFXOCHAOCQH-IMSXRSKXSA-N. The full InChI is InChI=1S/C24H27Cl2NO6/c1-14-8-19(32-13-23(30)31)17(10-18(14)26)21-12-24(2,27-22(29)6-7-28)11-20(33-21)15-4-3-5-16(25)9-15/h3-5,8-10,20-21,28H,6-7,11-13H2,1-2H3,(H,27,29)(H,30,31)/t20-,21+,24-/m0/s1.
What are the key properties of 2-[4-chloro-2-[(2R,4S,6S)-6-(3-chlorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-5-methylphenoxy]acetic acid?
2-[4-chloro-2-[(2R,4S,6S)-6-(3-chlorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-5-methylphenoxy]acetic acid has a molecular weight of 496.39 g/mol, XLogP of 4.62, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[(2R,4S,6S)-6-(3-chlorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-5-methylphenoxy]acetic acid is sourced from PubChem (CID 155988368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).