[2,4-dichloro-3-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-[4-(4-methylphenyl)piperazin-1-yl]methanone

C28H30Cl2N2O3 — CID 155781686

IUPAC[2,4-dichloro-3-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-[4-(4-methylphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(Oc2c(Cl)ccc(C(=O)N3CCN(c4ccc(C)cc4)CC3)c2Cl)cc1C(C)C
InChIInChI=1S/C28H30Cl2N2O3/c1-18(2)23-17-21(9-12-25(23)34-4)35-27-24(29)11-10-22(26(27)30)28(33)32-15-13-31(14-16-32)20-7-5-19(3)6-8-20/h5-12,17-18H,13-16H2,1-4H3
InChIKeyAQMHLHRYKRPGGH-UHFFFAOYSA-N
MW513.47 g/mol
LogP7.19
Rot. Bonds6

About [2,4-dichloro-3-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-[4-(4-methylphenyl)piperazin-1-yl]methanone

[2,4-dichloro-3-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-[4-(4-methylphenyl)piperazin-1-yl]methanone (PubChem CID 155781686) has the molecular formula C28H30Cl2N2O3 and a molecular weight of 513.47 g/mol. Its IUPAC name is [2,4-dichloro-3-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-[4-(4-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2,4-dichloro-3-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-[4-(4-methylphenyl)piperazin-1-yl]methanone
PubChem CID155781686
Molecular FormulaC28H30Cl2N2O3
Molecular Weight513.47 g/mol
Exact Mass512.16
IUPAC Name[2,4-dichloro-3-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-[4-(4-methylphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(Oc2c(Cl)ccc(C(=O)N3CCN(c4ccc(C)cc4)CC3)c2Cl)cc1C(C)C
InChIInChI=1S/C28H30Cl2N2O3/c1-18(2)23-17-21(9-12-25(23)34-4)35-27-24(29)11-10-22(26(27)30)28(33)32-15-13-31(14-16-32)20-7-5-19(3)6-8-20/h5-12,17-18H,13-16H2,1-4H3
InChIKeyAQMHLHRYKRPGGH-UHFFFAOYSA-N
XLogP7.19
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.47
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(2-methoxy-5-methylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 51211149
2,4-dichloro-N-[(3-hydroxycyclohexyl)methyl]-3-(4-methoxy-3-propan-2-ylphenoxy)benzamide
CID 165166152
2,4-dichloro-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-3-(4-methoxy-3-propan-2-ylphenoxy)benzamide
CID 155781681
[4-(4-methylphenyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 28760
[4-(3,4-dichlorophenyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 113080152
[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 113076848
(2-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 937879
[4-(3-chloro-4-methoxyphenyl)piperazin-1-yl]-(2-chlorophenyl)methanone
CID 113077108
1-(2,5-dimethoxyphenyl)-2-[4-(4-methylphenyl)piperazin-1-yl]ethanol
CID 53180201
1-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]ethanone
CID 2524336
(2-chloro-4-methylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 100520261
(2-chlorophenyl)-[4-(2-methoxy-5-methylphenyl)piperazin-1-yl]methanone
CID 113077542

Frequently Asked Questions

What is the IUPAC name of [2,4-dichloro-3-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-[4-(4-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [2,4-dichloro-3-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-[4-(4-methylphenyl)piperazin-1-yl]methanone (CID 155781686) is [2,4-dichloro-3-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-[4-(4-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2,4-dichloro-3-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-[4-(4-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [2,4-dichloro-3-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-[4-(4-methylphenyl)piperazin-1-yl]methanone is COc1ccc(Oc2c(Cl)ccc(C(=O)N3CCN(c4ccc(C)cc4)CC3)c2Cl)cc1C(C)C.
What is the InChIKey of [2,4-dichloro-3-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-[4-(4-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is AQMHLHRYKRPGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N2O3/c1-18(2)23-17-21(9-12-25(23)34-4)35-27-24(29)11-10-22(26(27)30)28(33)32-15-13-31(14-16-32)20-7-5-19(3)6-8-20/h5-12,17-18H,13-16H2,1-4H3.
What are the key properties of [2,4-dichloro-3-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-[4-(4-methylphenyl)piperazin-1-yl]methanone?
[2,4-dichloro-3-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-[4-(4-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 513.47 g/mol, XLogP of 7.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dichloro-3-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-[4-(4-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 155781686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).