1-[(Z)-2-[1,3-bis(3-chlorophenyl)-2H-imidazol-2-yl]-3-oxoprop-1-enyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea

C25H26Cl2N4O5 — CID 121487206

IUPAC1-[(Z)-2-[1,3-bis(3-chlorophenyl)-2H-imidazol-2-yl]-3-oxoprop-1-enyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea
SMILESCNC(=O)N(/C=C(\C=O)C1N(c2cccc(Cl)c2)C=CN1c1cccc(Cl)c1)[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C25H26Cl2N4O5/c1-28-25(35)31(23-12-21(34)22(15-33)36-23)13-16(14-32)24-29(19-6-2-4-17(26)10-19)8-9-30(24)20-7-3-5-18(27)11-20/h2-11,13-14,21-24,33-34H,12,15H2,1H3,(H,28,35)/b16-13+/t21-,22+,23+/m0/s1
InChIKeyXTIGZEQOPXSLAR-PXXWLEBKSA-N
MW533.41 g/mol
LogP3.31
Rot. Bonds7

About 1-[(Z)-2-[1,3-bis(3-chlorophenyl)-2H-imidazol-2-yl]-3-oxoprop-1-enyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea

1-[(Z)-2-[1,3-bis(3-chlorophenyl)-2H-imidazol-2-yl]-3-oxoprop-1-enyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea (PubChem CID 121487206) has the molecular formula C25H26Cl2N4O5 and a molecular weight of 533.41 g/mol. Its IUPAC name is 1-[(Z)-2-[1,3-bis(3-chlorophenyl)-2H-imidazol-2-yl]-3-oxoprop-1-enyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea.

Molecular Properties

Compound Name1-[(Z)-2-[1,3-bis(3-chlorophenyl)-2H-imidazol-2-yl]-3-oxoprop-1-enyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea
PubChem CID121487206
Molecular FormulaC25H26Cl2N4O5
Molecular Weight533.41 g/mol
Exact Mass532.13
IUPAC Name1-[(Z)-2-[1,3-bis(3-chlorophenyl)-2H-imidazol-2-yl]-3-oxoprop-1-enyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea
SMILESCNC(=O)N(/C=C(\C=O)C1N(c2cccc(Cl)c2)C=CN1c1cccc(Cl)c1)[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C25H26Cl2N4O5/c1-28-25(35)31(23-12-21(34)22(15-33)36-23)13-16(14-32)24-29(19-6-2-4-17(26)10-19)8-9-30(24)20-7-3-5-18(27)11-20/h2-11,13-14,21-24,33-34H,12,15H2,1H3,(H,28,35)/b16-13+/t21-,22+,23+/m0/s1
InChIKeyXTIGZEQOPXSLAR-PXXWLEBKSA-N
XLogP3.31
TPSA105.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.41
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2-[1,3-bis(3-chlorophenyl)-2H-imidazol-2-yl]-3-oxoprop-1-enyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea?
The IUPAC name of 1-[(Z)-2-[1,3-bis(3-chlorophenyl)-2H-imidazol-2-yl]-3-oxoprop-1-enyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea (CID 121487206) is 1-[(Z)-2-[1,3-bis(3-chlorophenyl)-2H-imidazol-2-yl]-3-oxoprop-1-enyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea.
What is the SMILES notation for 1-[(Z)-2-[1,3-bis(3-chlorophenyl)-2H-imidazol-2-yl]-3-oxoprop-1-enyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea?
The canonical SMILES for 1-[(Z)-2-[1,3-bis(3-chlorophenyl)-2H-imidazol-2-yl]-3-oxoprop-1-enyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea is CNC(=O)N(/C=C(\C=O)C1N(c2cccc(Cl)c2)C=CN1c1cccc(Cl)c1)[C@H]1C[C@H](O)[C@@H](CO)O1.
What is the InChIKey of 1-[(Z)-2-[1,3-bis(3-chlorophenyl)-2H-imidazol-2-yl]-3-oxoprop-1-enyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea?
The InChIKey is XTIGZEQOPXSLAR-PXXWLEBKSA-N. The full InChI is InChI=1S/C25H26Cl2N4O5/c1-28-25(35)31(23-12-21(34)22(15-33)36-23)13-16(14-32)24-29(19-6-2-4-17(26)10-19)8-9-30(24)20-7-3-5-18(27)11-20/h2-11,13-14,21-24,33-34H,12,15H2,1H3,(H,28,35)/b16-13+/t21-,22+,23+/m0/s1.
What are the key properties of 1-[(Z)-2-[1,3-bis(3-chlorophenyl)-2H-imidazol-2-yl]-3-oxoprop-1-enyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea?
1-[(Z)-2-[1,3-bis(3-chlorophenyl)-2H-imidazol-2-yl]-3-oxoprop-1-enyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea has a molecular weight of 533.41 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-2-[1,3-bis(3-chlorophenyl)-2H-imidazol-2-yl]-3-oxoprop-1-enyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea is sourced from PubChem (CID 121487206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).