2-methoxy-3,6-dimethyl-5-[10-[4-(4-phenylbenzoyl)piperazin-1-yl]decyl]cyclohexa-2,5-diene-1,4-dione

C36H46N2O4 — CID 90671785

IUPAC2-methoxy-3,6-dimethyl-5-[10-[4-(4-phenylbenzoyl)piperazin-1-yl]decyl]cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(C)C(=O)C(CCCCCCCCCCN2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)=C(C)C1=O
InChIInChI=1S/C36H46N2O4/c1-27-32(33(39)28(2)35(42-3)34(27)40)17-13-8-6-4-5-7-9-14-22-37-23-25-38(26-24-37)36(41)31-20-18-30(19-21-31)29-15-11-10-12-16-29/h10-12,15-16,18-21H,4-9,13-14,17,22-26H2,1-3H3
InChIKeyCGBONOKNAQZGGS-UHFFFAOYSA-N
MW570.77 g/mol
LogP7.01
Rot. Bonds14

About 2-methoxy-3,6-dimethyl-5-[10-[4-(4-phenylbenzoyl)piperazin-1-yl]decyl]cyclohexa-2,5-diene-1,4-dione

2-methoxy-3,6-dimethyl-5-[10-[4-(4-phenylbenzoyl)piperazin-1-yl]decyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 90671785) has the molecular formula C36H46N2O4 and a molecular weight of 570.77 g/mol. Its IUPAC name is 2-methoxy-3,6-dimethyl-5-[10-[4-(4-phenylbenzoyl)piperazin-1-yl]decyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-methoxy-3,6-dimethyl-5-[10-[4-(4-phenylbenzoyl)piperazin-1-yl]decyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID90671785
Molecular FormulaC36H46N2O4
Molecular Weight570.77 g/mol
Exact Mass570.35
IUPAC Name2-methoxy-3,6-dimethyl-5-[10-[4-(4-phenylbenzoyl)piperazin-1-yl]decyl]cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(C)C(=O)C(CCCCCCCCCCN2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)=C(C)C1=O
InChIInChI=1S/C36H46N2O4/c1-27-32(33(39)28(2)35(42-3)34(27)40)17-13-8-6-4-5-7-9-14-22-37-23-25-38(26-24-37)36(41)31-20-18-30(19-21-31)29-15-11-10-12-16-29/h10-12,15-16,18-21H,4-9,13-14,17,22-26H2,1-3H3
InChIKeyCGBONOKNAQZGGS-UHFFFAOYSA-N
XLogP7.01
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.77
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze 2-methoxy-3,6-dimethyl-5-[10-[4-(4-phenylbenzoyl)piperazin-1-yl]decyl]cyclohexa-2,5-diene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3,6-dimethyl-5-[10-[4-(4-phenylbenzoyl)piperazin-1-yl]decyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-methoxy-3,6-dimethyl-5-[10-[4-(4-phenylbenzoyl)piperazin-1-yl]decyl]cyclohexa-2,5-diene-1,4-dione (CID 90671785) is 2-methoxy-3,6-dimethyl-5-[10-[4-(4-phenylbenzoyl)piperazin-1-yl]decyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-methoxy-3,6-dimethyl-5-[10-[4-(4-phenylbenzoyl)piperazin-1-yl]decyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-methoxy-3,6-dimethyl-5-[10-[4-(4-phenylbenzoyl)piperazin-1-yl]decyl]cyclohexa-2,5-diene-1,4-dione is COC1=C(C)C(=O)C(CCCCCCCCCCN2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)=C(C)C1=O.
What is the InChIKey of 2-methoxy-3,6-dimethyl-5-[10-[4-(4-phenylbenzoyl)piperazin-1-yl]decyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is CGBONOKNAQZGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N2O4/c1-27-32(33(39)28(2)35(42-3)34(27)40)17-13-8-6-4-5-7-9-14-22-37-23-25-38(26-24-37)36(41)31-20-18-30(19-21-31)29-15-11-10-12-16-29/h10-12,15-16,18-21H,4-9,13-14,17,22-26H2,1-3H3.
What are the key properties of 2-methoxy-3,6-dimethyl-5-[10-[4-(4-phenylbenzoyl)piperazin-1-yl]decyl]cyclohexa-2,5-diene-1,4-dione?
2-methoxy-3,6-dimethyl-5-[10-[4-(4-phenylbenzoyl)piperazin-1-yl]decyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 570.77 g/mol, XLogP of 7.01, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3,6-dimethyl-5-[10-[4-(4-phenylbenzoyl)piperazin-1-yl]decyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 90671785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).