[4,5-bis(4-chlorophenyl)-2-(2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

C31H34Cl2N4O3 — CID 22721033

IUPAC[4,5-bis(4-chlorophenyl)-2-(2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
SMILESCC(C)Oc1ccccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCO)CC1
InChIInChI=1S/C31H34Cl2N4O3/c1-21(2)40-27-6-4-3-5-26(27)30-34-28(22-7-11-24(32)12-8-22)29(23-9-13-25(33)14-10-23)37(30)31(39)36-17-15-35(16-18-36)19-20-38/h3-14,21,28-29,38H,15-20H2,1-2H3
InChIKeyLMXMEJXMACBEMC-UHFFFAOYSA-N
MW581.54 g/mol
LogP6.06
Rot. Bonds7

About [4,5-bis(4-chlorophenyl)-2-(2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

[4,5-bis(4-chlorophenyl)-2-(2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (PubChem CID 22721033) has the molecular formula C31H34Cl2N4O3 and a molecular weight of 581.54 g/mol. Its IUPAC name is [4,5-bis(4-chlorophenyl)-2-(2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4,5-bis(4-chlorophenyl)-2-(2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
PubChem CID22721033
Molecular FormulaC31H34Cl2N4O3
Molecular Weight581.54 g/mol
Exact Mass580.20
IUPAC Name[4,5-bis(4-chlorophenyl)-2-(2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
SMILESCC(C)Oc1ccccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCO)CC1
InChIInChI=1S/C31H34Cl2N4O3/c1-21(2)40-27-6-4-3-5-26(27)30-34-28(22-7-11-24(32)12-8-22)29(23-9-13-25(33)14-10-23)37(30)31(39)36-17-15-35(16-18-36)19-20-38/h3-14,21,28-29,38H,15-20H2,1-2H3
InChIKeyLMXMEJXMACBEMC-UHFFFAOYSA-N
XLogP6.06
TPSA68.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.54
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-chloro-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 22720972
1-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]ethanone
CID 24764418
1-[4-[(4S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]ethanone
CID 138612020
[5-(4-bromophenyl)-4-(4-chlorophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 161156151
tert-butyl N-[2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]ethyl]carbamate
CID 169042095
[4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-(4-pyrrolidin-1-ylpiperazin-1-yl)methanone
CID 69141884
[4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 22721098
[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-piperazin-1-ylmethanone
CID 10153050
[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-(3-hydroxy-4-methylpiperazin-1-yl)methanone
CID 163269114
4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-1-propan-2-ylpiperazin-2-one
CID 131999628
1-[4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 56677048
[4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 22721016

Frequently Asked Questions

What is the IUPAC name of [4,5-bis(4-chlorophenyl)-2-(2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The IUPAC name of [4,5-bis(4-chlorophenyl)-2-(2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (CID 22721033) is [4,5-bis(4-chlorophenyl)-2-(2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4,5-bis(4-chlorophenyl)-2-(2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The canonical SMILES for [4,5-bis(4-chlorophenyl)-2-(2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is CC(C)Oc1ccccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCO)CC1.
What is the InChIKey of [4,5-bis(4-chlorophenyl)-2-(2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The InChIKey is LMXMEJXMACBEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl2N4O3/c1-21(2)40-27-6-4-3-5-26(27)30-34-28(22-7-11-24(32)12-8-22)29(23-9-13-25(33)14-10-23)37(30)31(39)36-17-15-35(16-18-36)19-20-38/h3-14,21,28-29,38H,15-20H2,1-2H3.
What are the key properties of [4,5-bis(4-chlorophenyl)-2-(2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
[4,5-bis(4-chlorophenyl)-2-(2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone has a molecular weight of 581.54 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-bis(4-chlorophenyl)-2-(2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 22721033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).