[2-chloro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]-(4-methylpiperazin-1-yl)methanone

C28H31ClN2O5 — CID 86746099

IUPAC[2-chloro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1ccc(COc2cc(Cl)c(C(=O)N3CCN(C)CC3)cc2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C28H31ClN2O5/c1-30-12-14-31(15-13-30)28(32)24-16-26(35-18-20-4-8-22(33-2)9-5-20)27(17-25(24)29)36-19-21-6-10-23(34-3)11-7-21/h4-11,16-17H,12-15,18-19H2,1-3H3
InChIKeyZILFQIOEOHYKKG-UHFFFAOYSA-N
MW511.02 g/mol
LogP4.90
Rot. Bonds9

About [2-chloro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]-(4-methylpiperazin-1-yl)methanone

[2-chloro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 86746099) has the molecular formula C28H31ClN2O5 and a molecular weight of 511.02 g/mol. Its IUPAC name is [2-chloro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-chloro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID86746099
Molecular FormulaC28H31ClN2O5
Molecular Weight511.02 g/mol
Exact Mass510.19
IUPAC Name[2-chloro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1ccc(COc2cc(Cl)c(C(=O)N3CCN(C)CC3)cc2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C28H31ClN2O5/c1-30-12-14-31(15-13-30)28(32)24-16-26(35-18-20-4-8-22(33-2)9-5-20)27(17-25(24)29)36-19-21-6-10-23(34-3)11-7-21/h4-11,16-17H,12-15,18-19H2,1-3H3
InChIKeyZILFQIOEOHYKKG-UHFFFAOYSA-N
XLogP4.90
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.02
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(2-chlorobenzoyl)piperazin-1-yl]-[2-[(4-fluorophenyl)methoxy]phenyl]methanone
CID 31307424
[4-(4-methoxybenzoyl)piperazin-1-yl]-[4-[(4-methylphenoxy)methyl]phenyl]methanone
CID 87055955
2-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride
CID 17387901
(2-chloro-5-methoxyphenyl)-piperidin-1-ylmethanone
CID 164894070
2-[(4-chlorophenyl)methoxy]-4-methoxybenzoic acid
CID 20991387
(2-amino-5-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 54878519
1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 108534002
[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 163288665
3-(4-methoxyphenyl)-N-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]propanamide
CID 60562474
2-[(4-chlorophenyl)methoxy]-5-methoxybenzoic acid
CID 43212927
[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 108543875
[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 44570985

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [2-chloro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 86746099) is [2-chloro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-chloro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [2-chloro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]-(4-methylpiperazin-1-yl)methanone is COc1ccc(COc2cc(Cl)c(C(=O)N3CCN(C)CC3)cc2OCc2ccc(OC)cc2)cc1.
What is the InChIKey of [2-chloro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is ZILFQIOEOHYKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O5/c1-30-12-14-31(15-13-30)28(32)24-16-26(35-18-20-4-8-22(33-2)9-5-20)27(17-25(24)29)36-19-21-6-10-23(34-3)11-7-21/h4-11,16-17H,12-15,18-19H2,1-3H3.
What are the key properties of [2-chloro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]-(4-methylpiperazin-1-yl)methanone?
[2-chloro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 511.02 g/mol, XLogP of 4.90, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 86746099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).