2-(2,4-dichlorophenyl)-1-imidazol-1-yl-3-[4-[(E)-3-[methyl(naphthalen-1-ylmethyl)amino]prop-1-enyl]phenoxy]propan-2-ol

C33H31Cl2N3O2 — CID 10231678

IUPAC2-(2,4-dichlorophenyl)-1-imidazol-1-yl-3-[4-[(E)-3-[methyl(naphthalen-1-ylmethyl)amino]prop-1-enyl]phenoxy]propan-2-ol
SMILESCN(C/C=C/c1ccc(OCC(O)(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1)Cc1cccc2ccccc12
InChIInChI=1S/C33H31Cl2N3O2/c1-37(21-27-9-4-8-26-7-2-3-10-30(26)27)18-5-6-25-11-14-29(15-12-25)40-23-33(39,22-38-19-17-36-24-38)31-16-13-28(34)20-32(31)35/h2-17,19-20,24,39H,18,21-23H2,1H3/b6-5+
InChIKeyIKMDMWHXVXLXBA-AATRIKPKSA-N
MW572.54 g/mol
LogP7.46
Rot. Bonds11

About 2-(2,4-dichlorophenyl)-1-imidazol-1-yl-3-[4-[(E)-3-[methyl(naphthalen-1-ylmethyl)amino]prop-1-enyl]phenoxy]propan-2-ol

2-(2,4-dichlorophenyl)-1-imidazol-1-yl-3-[4-[(E)-3-[methyl(naphthalen-1-ylmethyl)amino]prop-1-enyl]phenoxy]propan-2-ol (PubChem CID 10231678) has the molecular formula C33H31Cl2N3O2 and a molecular weight of 572.54 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-1-imidazol-1-yl-3-[4-[(E)-3-[methyl(naphthalen-1-ylmethyl)amino]prop-1-enyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-1-imidazol-1-yl-3-[4-[(E)-3-[methyl(naphthalen-1-ylmethyl)amino]prop-1-enyl]phenoxy]propan-2-ol
PubChem CID10231678
Molecular FormulaC33H31Cl2N3O2
Molecular Weight572.54 g/mol
Exact Mass571.18
IUPAC Name2-(2,4-dichlorophenyl)-1-imidazol-1-yl-3-[4-[(E)-3-[methyl(naphthalen-1-ylmethyl)amino]prop-1-enyl]phenoxy]propan-2-ol
SMILESCN(C/C=C/c1ccc(OCC(O)(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1)Cc1cccc2ccccc12
InChIInChI=1S/C33H31Cl2N3O2/c1-37(21-27-9-4-8-26-7-2-3-10-30(26)27)18-5-6-25-11-14-29(15-12-25)40-23-33(39,22-38-19-17-36-24-38)31-16-13-28(34)20-32(31)35/h2-17,19-20,24,39H,18,21-23H2,1H3/b6-5+
InChIKeyIKMDMWHXVXLXBA-AATRIKPKSA-N
XLogP7.46
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.54
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-1-imidazol-1-yl-3-[4-[(E)-3-[methyl(naphthalen-1-ylmethyl)amino]prop-1-enyl]phenoxy]propan-2-ol?
The IUPAC name of 2-(2,4-dichlorophenyl)-1-imidazol-1-yl-3-[4-[(E)-3-[methyl(naphthalen-1-ylmethyl)amino]prop-1-enyl]phenoxy]propan-2-ol (CID 10231678) is 2-(2,4-dichlorophenyl)-1-imidazol-1-yl-3-[4-[(E)-3-[methyl(naphthalen-1-ylmethyl)amino]prop-1-enyl]phenoxy]propan-2-ol.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-1-imidazol-1-yl-3-[4-[(E)-3-[methyl(naphthalen-1-ylmethyl)amino]prop-1-enyl]phenoxy]propan-2-ol?
The canonical SMILES for 2-(2,4-dichlorophenyl)-1-imidazol-1-yl-3-[4-[(E)-3-[methyl(naphthalen-1-ylmethyl)amino]prop-1-enyl]phenoxy]propan-2-ol is CN(C/C=C/c1ccc(OCC(O)(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1)Cc1cccc2ccccc12.
What is the InChIKey of 2-(2,4-dichlorophenyl)-1-imidazol-1-yl-3-[4-[(E)-3-[methyl(naphthalen-1-ylmethyl)amino]prop-1-enyl]phenoxy]propan-2-ol?
The InChIKey is IKMDMWHXVXLXBA-AATRIKPKSA-N. The full InChI is InChI=1S/C33H31Cl2N3O2/c1-37(21-27-9-4-8-26-7-2-3-10-30(26)27)18-5-6-25-11-14-29(15-12-25)40-23-33(39,22-38-19-17-36-24-38)31-16-13-28(34)20-32(31)35/h2-17,19-20,24,39H,18,21-23H2,1H3/b6-5+.
What are the key properties of 2-(2,4-dichlorophenyl)-1-imidazol-1-yl-3-[4-[(E)-3-[methyl(naphthalen-1-ylmethyl)amino]prop-1-enyl]phenoxy]propan-2-ol?
2-(2,4-dichlorophenyl)-1-imidazol-1-yl-3-[4-[(E)-3-[methyl(naphthalen-1-ylmethyl)amino]prop-1-enyl]phenoxy]propan-2-ol has a molecular weight of 572.54 g/mol, XLogP of 7.46, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-1-imidazol-1-yl-3-[4-[(E)-3-[methyl(naphthalen-1-ylmethyl)amino]prop-1-enyl]phenoxy]propan-2-ol is sourced from PubChem (CID 10231678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).