2-[[3-[4-[(2S)-2,3-dihydroxypropoxy]-2-methylphenyl]-2-methylphenyl]methoxy-phenylmethyl]-1,2,4-oxadiazolidine-3,5-dione

C27H28N2O7 — CID 141302196

IUPAC2-[[3-[4-[(2S)-2,3-dihydroxypropoxy]-2-methylphenyl]-2-methylphenyl]methoxy-phenylmethyl]-1,2,4-oxadiazolidine-3,5-dione
SMILESCc1cc(OC[C@@H](O)CO)ccc1-c1cccc(COC(c2ccccc2)n2oc(=O)[nH]c2=O)c1C
InChIInChI=1S/C27H28N2O7/c1-17-13-22(34-16-21(31)14-30)11-12-23(17)24-10-6-9-20(18(24)2)15-35-25(19-7-4-3-5-8-19)29-26(32)28-27(33)36-29/h3-13,21,25,30-31H,14-16H2,1-2H3,(H,28,32,33)/t21-,25?/m0/s1
InChIKeyZNWSAXQFBFCJFM-BWDMCYIDSA-N
MW492.53 g/mol
LogP2.91
Rot. Bonds10

About 2-[[3-[4-[(2S)-2,3-dihydroxypropoxy]-2-methylphenyl]-2-methylphenyl]methoxy-phenylmethyl]-1,2,4-oxadiazolidine-3,5-dione

2-[[3-[4-[(2S)-2,3-dihydroxypropoxy]-2-methylphenyl]-2-methylphenyl]methoxy-phenylmethyl]-1,2,4-oxadiazolidine-3,5-dione (PubChem CID 141302196) has the molecular formula C27H28N2O7 and a molecular weight of 492.53 g/mol. Its IUPAC name is 2-[[3-[4-[(2S)-2,3-dihydroxypropoxy]-2-methylphenyl]-2-methylphenyl]methoxy-phenylmethyl]-1,2,4-oxadiazolidine-3,5-dione.

Molecular Properties

Compound Name2-[[3-[4-[(2S)-2,3-dihydroxypropoxy]-2-methylphenyl]-2-methylphenyl]methoxy-phenylmethyl]-1,2,4-oxadiazolidine-3,5-dione
PubChem CID141302196
Molecular FormulaC27H28N2O7
Molecular Weight492.53 g/mol
Exact Mass492.19
IUPAC Name2-[[3-[4-[(2S)-2,3-dihydroxypropoxy]-2-methylphenyl]-2-methylphenyl]methoxy-phenylmethyl]-1,2,4-oxadiazolidine-3,5-dione
SMILESCc1cc(OC[C@@H](O)CO)ccc1-c1cccc(COC(c2ccccc2)n2oc(=O)[nH]c2=O)c1C
InChIInChI=1S/C27H28N2O7/c1-17-13-22(34-16-21(31)14-30)11-12-23(17)24-10-6-9-20(18(24)2)15-35-25(19-7-4-3-5-8-19)29-26(32)28-27(33)36-29/h3-13,21,25,30-31H,14-16H2,1-2H3,(H,28,32,33)/t21-,25?/m0/s1
InChIKeyZNWSAXQFBFCJFM-BWDMCYIDSA-N
XLogP2.91
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 10048688
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3-phenoxypropane-1,2-diol
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CID 59544524
2-[[4-[[3-[6-[(3R)-3-hydroxybutoxy]-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione
CID 25270523
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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-[(2S)-2,3-dihydroxypropoxy]-2-methylphenyl]-2-methylphenyl]methoxy-phenylmethyl]-1,2,4-oxadiazolidine-3,5-dione?
The IUPAC name of 2-[[3-[4-[(2S)-2,3-dihydroxypropoxy]-2-methylphenyl]-2-methylphenyl]methoxy-phenylmethyl]-1,2,4-oxadiazolidine-3,5-dione (CID 141302196) is 2-[[3-[4-[(2S)-2,3-dihydroxypropoxy]-2-methylphenyl]-2-methylphenyl]methoxy-phenylmethyl]-1,2,4-oxadiazolidine-3,5-dione.
What is the SMILES notation for 2-[[3-[4-[(2S)-2,3-dihydroxypropoxy]-2-methylphenyl]-2-methylphenyl]methoxy-phenylmethyl]-1,2,4-oxadiazolidine-3,5-dione?
The canonical SMILES for 2-[[3-[4-[(2S)-2,3-dihydroxypropoxy]-2-methylphenyl]-2-methylphenyl]methoxy-phenylmethyl]-1,2,4-oxadiazolidine-3,5-dione is Cc1cc(OC[C@@H](O)CO)ccc1-c1cccc(COC(c2ccccc2)n2oc(=O)[nH]c2=O)c1C.
What is the InChIKey of 2-[[3-[4-[(2S)-2,3-dihydroxypropoxy]-2-methylphenyl]-2-methylphenyl]methoxy-phenylmethyl]-1,2,4-oxadiazolidine-3,5-dione?
The InChIKey is ZNWSAXQFBFCJFM-BWDMCYIDSA-N. The full InChI is InChI=1S/C27H28N2O7/c1-17-13-22(34-16-21(31)14-30)11-12-23(17)24-10-6-9-20(18(24)2)15-35-25(19-7-4-3-5-8-19)29-26(32)28-27(33)36-29/h3-13,21,25,30-31H,14-16H2,1-2H3,(H,28,32,33)/t21-,25?/m0/s1.
What are the key properties of 2-[[3-[4-[(2S)-2,3-dihydroxypropoxy]-2-methylphenyl]-2-methylphenyl]methoxy-phenylmethyl]-1,2,4-oxadiazolidine-3,5-dione?
2-[[3-[4-[(2S)-2,3-dihydroxypropoxy]-2-methylphenyl]-2-methylphenyl]methoxy-phenylmethyl]-1,2,4-oxadiazolidine-3,5-dione has a molecular weight of 492.53 g/mol, XLogP of 2.91, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-[(2S)-2,3-dihydroxypropoxy]-2-methylphenyl]-2-methylphenyl]methoxy-phenylmethyl]-1,2,4-oxadiazolidine-3,5-dione is sourced from PubChem (CID 141302196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).