[4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-methyl-4H-imidazol-3-yl]-piperazin-1-ylmethanone

C31H34Cl2N4O3 — CID 68684091

IUPAC[4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-methyl-4H-imidazol-3-yl]-piperazin-1-ylmethanone
SMILESCOc1ccc(C2=NC(C)(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2C(=O)N2CCNCC2)c(OC(C)C)c1
InChIInChI=1S/C31H34Cl2N4O3/c1-20(2)40-27-19-25(39-4)13-14-26(27)29-35-31(3,22-7-11-24(33)12-8-22)28(21-5-9-23(32)10-6-21)37(29)30(38)36-17-15-34-16-18-36/h5-14,19-20,28,34H,15-18H2,1-4H3
InChIKeyGGQWKOVWFJTYOS-UHFFFAOYSA-N
MW581.54 g/mol
LogP6.53
Rot. Bonds6

About [4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-methyl-4H-imidazol-3-yl]-piperazin-1-ylmethanone

[4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-methyl-4H-imidazol-3-yl]-piperazin-1-ylmethanone (PubChem CID 68684091) has the molecular formula C31H34Cl2N4O3 and a molecular weight of 581.54 g/mol. Its IUPAC name is [4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-methyl-4H-imidazol-3-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-methyl-4H-imidazol-3-yl]-piperazin-1-ylmethanone
PubChem CID68684091
Molecular FormulaC31H34Cl2N4O3
Molecular Weight581.54 g/mol
Exact Mass580.20
IUPAC Name[4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-methyl-4H-imidazol-3-yl]-piperazin-1-ylmethanone
SMILESCOc1ccc(C2=NC(C)(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2C(=O)N2CCNCC2)c(OC(C)C)c1
InChIInChI=1S/C31H34Cl2N4O3/c1-20(2)40-27-19-25(39-4)13-14-26(27)29-35-31(3,22-7-11-24(33)12-8-22)28(21-5-9-23(32)10-6-21)37(29)30(38)36-17-15-34-16-18-36/h5-14,19-20,28,34H,15-18H2,1-4H3
InChIKeyGGQWKOVWFJTYOS-UHFFFAOYSA-N
XLogP6.53
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.54
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-methyl-4H-imidazol-3-yl]-piperazin-1-ylmethanone?
The IUPAC name of [4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-methyl-4H-imidazol-3-yl]-piperazin-1-ylmethanone (CID 68684091) is [4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-methyl-4H-imidazol-3-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-methyl-4H-imidazol-3-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-methyl-4H-imidazol-3-yl]-piperazin-1-ylmethanone is COc1ccc(C2=NC(C)(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2C(=O)N2CCNCC2)c(OC(C)C)c1.
What is the InChIKey of [4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-methyl-4H-imidazol-3-yl]-piperazin-1-ylmethanone?
The InChIKey is GGQWKOVWFJTYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl2N4O3/c1-20(2)40-27-19-25(39-4)13-14-26(27)29-35-31(3,22-7-11-24(33)12-8-22)28(21-5-9-23(32)10-6-21)37(29)30(38)36-17-15-34-16-18-36/h5-14,19-20,28,34H,15-18H2,1-4H3.
What are the key properties of [4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-methyl-4H-imidazol-3-yl]-piperazin-1-ylmethanone?
[4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-methyl-4H-imidazol-3-yl]-piperazin-1-ylmethanone has a molecular weight of 581.54 g/mol, XLogP of 6.53, 6 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-(4-methoxy-2-propan-2-yloxyphenyl)-5-methyl-4H-imidazol-3-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 68684091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).