1-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-3-methylimidazolidine-2,4-dione

C23H25ClN2O7 — CID 53468204

IUPAC1-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-3-methylimidazolidine-2,4-dione
SMILESCN1C(=O)CN(c2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)C1=O
InChIInChI=1S/C23H25ClN2O7/c1-25-18(28)10-26(23(25)32)15-5-2-12(3-6-15)8-14-9-13(4-7-16(14)24)22-21(31)20(30)19(29)17(11-27)33-22/h2-7,9,17,19-22,27,29-31H,8,10-11H2,1H3/t17-,19-,20+,21-,22+/m1/s1
InChIKeyACNGZALWLPISRY-VOFPXKNKSA-N
MW476.91 g/mol
LogP0.84
Rot. Bonds5

About 1-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-3-methylimidazolidine-2,4-dione

1-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-3-methylimidazolidine-2,4-dione (PubChem CID 53468204) has the molecular formula C23H25ClN2O7 and a molecular weight of 476.91 g/mol. Its IUPAC name is 1-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-3-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name1-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-3-methylimidazolidine-2,4-dione
PubChem CID53468204
Molecular FormulaC23H25ClN2O7
Molecular Weight476.91 g/mol
Exact Mass476.14
IUPAC Name1-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-3-methylimidazolidine-2,4-dione
SMILESCN1C(=O)CN(c2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)C1=O
InChIInChI=1S/C23H25ClN2O7/c1-25-18(28)10-26(23(25)32)15-5-2-12(3-6-15)8-14-9-13(4-7-16(14)24)22-21(31)20(30)19(29)17(11-27)33-22/h2-7,9,17,19-22,27,29-31H,8,10-11H2,1H3/t17-,19-,20+,21-,22+/m1/s1
InChIKeyACNGZALWLPISRY-VOFPXKNKSA-N
XLogP0.84
TPSA130.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.91
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-3-methylimidazolidine-2,4-dione?
The IUPAC name of 1-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-3-methylimidazolidine-2,4-dione (CID 53468204) is 1-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-3-methylimidazolidine-2,4-dione.
What is the SMILES notation for 1-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-3-methylimidazolidine-2,4-dione?
The canonical SMILES for 1-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-3-methylimidazolidine-2,4-dione is CN1C(=O)CN(c2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)C1=O.
What is the InChIKey of 1-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-3-methylimidazolidine-2,4-dione?
The InChIKey is ACNGZALWLPISRY-VOFPXKNKSA-N. The full InChI is InChI=1S/C23H25ClN2O7/c1-25-18(28)10-26(23(25)32)15-5-2-12(3-6-15)8-14-9-13(4-7-16(14)24)22-21(31)20(30)19(29)17(11-27)33-22/h2-7,9,17,19-22,27,29-31H,8,10-11H2,1H3/t17-,19-,20+,21-,22+/m1/s1.
What are the key properties of 1-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-3-methylimidazolidine-2,4-dione?
1-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-3-methylimidazolidine-2,4-dione has a molecular weight of 476.91 g/mol, XLogP of 0.84, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-3-methylimidazolidine-2,4-dione is sourced from PubChem (CID 53468204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).