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

C25H29ClN2O7 — CID 53468203

IUPAC1-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-3,5,5-trimethylimidazolidine-2,4-dione
SMILESCN1C(=O)N(c2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)C(C)(C)C1=O
InChIInChI=1S/C25H29ClN2O7/c1-25(2)23(33)27(3)24(34)28(25)16-7-4-13(5-8-16)10-15-11-14(6-9-17(15)26)22-21(32)20(31)19(30)18(12-29)35-22/h4-9,11,18-22,29-32H,10,12H2,1-3H3/t18-,19-,20+,21-,22+/m1/s1
InChIKeyHABYXVNLBFTCAL-BDHVOXNPSA-N
MW504.97 g/mol
LogP1.62
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]-3,5,5-trimethylimidazolidine-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]-3,5,5-trimethylimidazolidine-2,4-dione (PubChem CID 53468203) has the molecular formula C25H29ClN2O7 and a molecular weight of 504.97 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]-3,5,5-trimethylimidazolidine-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]-3,5,5-trimethylimidazolidine-2,4-dione
PubChem CID53468203
Molecular FormulaC25H29ClN2O7
Molecular Weight504.97 g/mol
Exact Mass504.17
IUPAC Name1-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-3,5,5-trimethylimidazolidine-2,4-dione
SMILESCN1C(=O)N(c2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)C(C)(C)C1=O
InChIInChI=1S/C25H29ClN2O7/c1-25(2)23(33)27(3)24(34)28(25)16-7-4-13(5-8-16)10-15-11-14(6-9-17(15)26)22-21(32)20(31)19(30)18(12-29)35-22/h4-9,11,18-22,29-32H,10,12H2,1-3H3/t18-,19-,20+,21-,22+/m1/s1
InChIKeyHABYXVNLBFTCAL-BDHVOXNPSA-N
XLogP1.62
TPSA130.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.97
LogP ≤ 51.62
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]-3,5,5-trimethylimidazolidine-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]-3,5,5-trimethylimidazolidine-2,4-dione (CID 53468203) is 1-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-3,5,5-trimethylimidazolidine-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]-3,5,5-trimethylimidazolidine-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]-3,5,5-trimethylimidazolidine-2,4-dione is CN1C(=O)N(c2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)C(C)(C)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]-3,5,5-trimethylimidazolidine-2,4-dione?
The InChIKey is HABYXVNLBFTCAL-BDHVOXNPSA-N. The full InChI is InChI=1S/C25H29ClN2O7/c1-25(2)23(33)27(3)24(34)28(25)16-7-4-13(5-8-16)10-15-11-14(6-9-17(15)26)22-21(32)20(31)19(30)18(12-29)35-22/h4-9,11,18-22,29-32H,10,12H2,1-3H3/t18-,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]-3,5,5-trimethylimidazolidine-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]-3,5,5-trimethylimidazolidine-2,4-dione has a molecular weight of 504.97 g/mol, XLogP of 1.62, 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]-3,5,5-trimethylimidazolidine-2,4-dione is sourced from PubChem (CID 53468203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).