(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone

C21H25ClN2O4 — CID 56777543

IUPAC(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCN(c3ccc(O)cc3)CC2)cc(Cl)c1OC(C)C
InChIInChI=1S/C21H25ClN2O4/c1-14(2)28-20-18(22)12-15(13-19(20)27-3)21(26)24-10-8-23(9-11-24)16-4-6-17(25)7-5-16/h4-7,12-14,25H,8-11H2,1-3H3
InChIKeySAEOCGIYNGBSGX-UHFFFAOYSA-N
MW404.89 g/mol
LogP3.80
Rot. Bonds5

About (3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone

(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone (PubChem CID 56777543) has the molecular formula C21H25ClN2O4 and a molecular weight of 404.89 g/mol. Its IUPAC name is (3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
PubChem CID56777543
Molecular FormulaC21H25ClN2O4
Molecular Weight404.89 g/mol
Exact Mass404.15
IUPAC Name(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCN(c3ccc(O)cc3)CC2)cc(Cl)c1OC(C)C
InChIInChI=1S/C21H25ClN2O4/c1-14(2)28-20-18(22)12-15(13-19(20)27-3)21(26)24-10-8-23(9-11-24)16-4-6-17(25)7-5-16/h4-7,12-14,25H,8-11H2,1-3H3
InChIKeySAEOCGIYNGBSGX-UHFFFAOYSA-N
XLogP3.80
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 78777637
(3,5-dimethoxy-4-methylphenyl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 78777604
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 9081433
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 26199730
[4-(4-methylphenyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 28760
4-(3-chloro-5-methoxy-4-propan-2-yloxybenzoyl)piperazin-2-one
CID 31095582
(3-chloro-4-ethoxy-5-methoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 26199641
(3-chloro-4,5-dimethoxyphenyl)-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 9082279
(2R)-1-(3-chloro-5-methoxy-4-propan-2-yloxybenzoyl)pyrrolidine-2-carboxylic acid
CID 125148834
(4-methoxyphenyl)-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]methanone
CID 113077716
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 26758161
(3,4-dichlorophenyl)-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]methanone
CID 113077951

Frequently Asked Questions

What is the IUPAC name of (3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of (3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone (CID 56777543) is (3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone is COc1cc(C(=O)N2CCN(c3ccc(O)cc3)CC2)cc(Cl)c1OC(C)C.
What is the InChIKey of (3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone?
The InChIKey is SAEOCGIYNGBSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O4/c1-14(2)28-20-18(22)12-15(13-19(20)27-3)21(26)24-10-8-23(9-11-24)16-4-6-17(25)7-5-16/h4-7,12-14,25H,8-11H2,1-3H3.
What are the key properties of (3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone?
(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone has a molecular weight of 404.89 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 56777543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).