(5R)-3-[(2S)-1-[4-(2-chloro-4-iodophenyl)-5-methyl-1H-imidazol-2-yl]-2-phenylpropyl]-5-[4-(2-hydroxyethoxy)phenyl]imidazolidine-2,4-dione

C30H28ClIN4O4 — CID 70991214

IUPAC(5R)-3-[(2S)-1-[4-(2-chloro-4-iodophenyl)-5-methyl-1H-imidazol-2-yl]-2-phenylpropyl]-5-[4-(2-hydroxyethoxy)phenyl]imidazolidine-2,4-dione
SMILESCc1[nH]c(C([C@@H](C)c2ccccc2)N2C(=O)N[C@H](c3ccc(OCCO)cc3)C2=O)nc1-c1ccc(I)cc1Cl
InChIInChI=1S/C30H28ClIN4O4/c1-17(19-6-4-3-5-7-19)27(28-33-18(2)25(34-28)23-13-10-21(32)16-24(23)31)36-29(38)26(35-30(36)39)20-8-11-22(12-9-20)40-15-14-37/h3-13,16-17,26-27,37H,14-15H2,1-2H3,(H,33,34)(H,35,39)/t17-,26+,27?/m0/s1
InChIKeyZCZQRKYHVDOAOV-DXPOBYGDSA-N
MW670.94 g/mol
LogP6.15
Rot. Bonds9

About (5R)-3-[(2S)-1-[4-(2-chloro-4-iodophenyl)-5-methyl-1H-imidazol-2-yl]-2-phenylpropyl]-5-[4-(2-hydroxyethoxy)phenyl]imidazolidine-2,4-dione

(5R)-3-[(2S)-1-[4-(2-chloro-4-iodophenyl)-5-methyl-1H-imidazol-2-yl]-2-phenylpropyl]-5-[4-(2-hydroxyethoxy)phenyl]imidazolidine-2,4-dione (PubChem CID 70991214) has the molecular formula C30H28ClIN4O4 and a molecular weight of 670.94 g/mol. Its IUPAC name is (5R)-3-[(2S)-1-[4-(2-chloro-4-iodophenyl)-5-methyl-1H-imidazol-2-yl]-2-phenylpropyl]-5-[4-(2-hydroxyethoxy)phenyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-3-[(2S)-1-[4-(2-chloro-4-iodophenyl)-5-methyl-1H-imidazol-2-yl]-2-phenylpropyl]-5-[4-(2-hydroxyethoxy)phenyl]imidazolidine-2,4-dione
PubChem CID70991214
Molecular FormulaC30H28ClIN4O4
Molecular Weight670.94 g/mol
Exact Mass670.08
IUPAC Name(5R)-3-[(2S)-1-[4-(2-chloro-4-iodophenyl)-5-methyl-1H-imidazol-2-yl]-2-phenylpropyl]-5-[4-(2-hydroxyethoxy)phenyl]imidazolidine-2,4-dione
SMILESCc1[nH]c(C([C@@H](C)c2ccccc2)N2C(=O)N[C@H](c3ccc(OCCO)cc3)C2=O)nc1-c1ccc(I)cc1Cl
InChIInChI=1S/C30H28ClIN4O4/c1-17(19-6-4-3-5-7-19)27(28-33-18(2)25(34-28)23-13-10-21(32)16-24(23)31)36-29(38)26(35-30(36)39)20-8-11-22(12-9-20)40-15-14-37/h3-13,16-17,26-27,37H,14-15H2,1-2H3,(H,33,34)(H,35,39)/t17-,26+,27?/m0/s1
InChIKeyZCZQRKYHVDOAOV-DXPOBYGDSA-N
XLogP6.15
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.94
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-[(2S)-1-[4-(2-chloro-4-iodophenyl)-5-methyl-1H-imidazol-2-yl]-2-phenylpropyl]-5-[4-(2-hydroxyethoxy)phenyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-3-[(2S)-1-[4-(2-chloro-4-iodophenyl)-5-methyl-1H-imidazol-2-yl]-2-phenylpropyl]-5-[4-(2-hydroxyethoxy)phenyl]imidazolidine-2,4-dione (CID 70991214) is (5R)-3-[(2S)-1-[4-(2-chloro-4-iodophenyl)-5-methyl-1H-imidazol-2-yl]-2-phenylpropyl]-5-[4-(2-hydroxyethoxy)phenyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-3-[(2S)-1-[4-(2-chloro-4-iodophenyl)-5-methyl-1H-imidazol-2-yl]-2-phenylpropyl]-5-[4-(2-hydroxyethoxy)phenyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-3-[(2S)-1-[4-(2-chloro-4-iodophenyl)-5-methyl-1H-imidazol-2-yl]-2-phenylpropyl]-5-[4-(2-hydroxyethoxy)phenyl]imidazolidine-2,4-dione is Cc1[nH]c(C([C@@H](C)c2ccccc2)N2C(=O)N[C@H](c3ccc(OCCO)cc3)C2=O)nc1-c1ccc(I)cc1Cl.
What is the InChIKey of (5R)-3-[(2S)-1-[4-(2-chloro-4-iodophenyl)-5-methyl-1H-imidazol-2-yl]-2-phenylpropyl]-5-[4-(2-hydroxyethoxy)phenyl]imidazolidine-2,4-dione?
The InChIKey is ZCZQRKYHVDOAOV-DXPOBYGDSA-N. The full InChI is InChI=1S/C30H28ClIN4O4/c1-17(19-6-4-3-5-7-19)27(28-33-18(2)25(34-28)23-13-10-21(32)16-24(23)31)36-29(38)26(35-30(36)39)20-8-11-22(12-9-20)40-15-14-37/h3-13,16-17,26-27,37H,14-15H2,1-2H3,(H,33,34)(H,35,39)/t17-,26+,27?/m0/s1.
What are the key properties of (5R)-3-[(2S)-1-[4-(2-chloro-4-iodophenyl)-5-methyl-1H-imidazol-2-yl]-2-phenylpropyl]-5-[4-(2-hydroxyethoxy)phenyl]imidazolidine-2,4-dione?
(5R)-3-[(2S)-1-[4-(2-chloro-4-iodophenyl)-5-methyl-1H-imidazol-2-yl]-2-phenylpropyl]-5-[4-(2-hydroxyethoxy)phenyl]imidazolidine-2,4-dione has a molecular weight of 670.94 g/mol, XLogP of 6.15, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[(2S)-1-[4-(2-chloro-4-iodophenyl)-5-methyl-1H-imidazol-2-yl]-2-phenylpropyl]-5-[4-(2-hydroxyethoxy)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 70991214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).