methyl 2-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-methoxyacetate

C28H31Cl2NO4 — CID 20820635

IUPACmethyl 2-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-methoxyacetate
SMILESCOC(=O)C(OC)Oc1ccc(CCCN(C)CC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H31Cl2NO4/c1-31(18-4-5-20-6-16-25(17-7-20)35-28(34-3)27(32)33-2)19-26(21-8-12-23(29)13-9-21)22-10-14-24(30)15-11-22/h6-17,26,28H,4-5,18-19H2,1-3H3
InChIKeyWYJVACAGDKSHAG-UHFFFAOYSA-N
MW516.47 g/mol
LogP6.21
Rot. Bonds12

About methyl 2-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-methoxyacetate

methyl 2-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-methoxyacetate (PubChem CID 20820635) has the molecular formula C28H31Cl2NO4 and a molecular weight of 516.47 g/mol. Its IUPAC name is methyl 2-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-methoxyacetate.

Molecular Properties

Compound Namemethyl 2-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-methoxyacetate
PubChem CID20820635
Molecular FormulaC28H31Cl2NO4
Molecular Weight516.47 g/mol
Exact Mass515.16
IUPAC Namemethyl 2-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-methoxyacetate
SMILESCOC(=O)C(OC)Oc1ccc(CCCN(C)CC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H31Cl2NO4/c1-31(18-4-5-20-6-16-25(17-7-20)35-28(34-3)27(32)33-2)19-26(21-8-12-23(29)13-9-21)22-10-14-24(30)15-11-22/h6-17,26,28H,4-5,18-19H2,1-3H3
InChIKeyWYJVACAGDKSHAG-UHFFFAOYSA-N
XLogP6.21
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.47
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Acetic acid, (4-((4-chlorophenyl)methyl)phenoxy)-, 2-(methyl(phenylmethyl)amino)ethyl ester, hydrochloride
CID 3044339
Acetic acid, 2-(4-(4-chlorobenzyl)phenoxy)-, 1-methyl-4-piperidyl ester, hydrochloride
CID 42123
Propanoic acid, 2-(4-((4-chlorophenyl)methyl)phenoxy)-2-methyl-, 2-(methyl(phenylmethyl)amino)ethyl ester
CID 3044341
Propanoic acid, 2-(4-((4-chlorophenyl)methyl)phenoxy)-, 2-(methyl(phenylmethyl)amino)ethyl ester, (+-)-
CID 3054634
Propionic acid, 2-(4-(4-chlorobenzyl)phenoxy)-, 1-methyl-4-piperidyl ester, (+-)-
CID 3054635
Propionic acid, 2-(4-(4-chlorobenzyl)phenoxy)-2-methyl-, 1-methyl-4-piperidyl ester
CID 3054644
Butanoic acid, 2-(4-((4-chlorophenyl)methyl)phenoxy)-2-methyl-, (1-methyl-3-piperidinyl)methyl ester
CID 3054645
1-Methylpiperidin-4-yl {4-[(4-chlorophenyl)methyl]phenoxy}acetate--hydrogen chloride (1/1)
CID 138400063
2-[Benzyl(methyl)amino]ethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]acetate
CID 3044340
7-[4-[3-[2,2-Bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-9,9,9-trifluoro-8-oxononanoic acid
CID 10168289
2-[4-[3-[2,2-Bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-4,4,4-trifluoro-3-oxobutanoic acid
CID 10231566
3-[4-[3-[1,1-Bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-1,1,1-trifluoropropan-2-one
CID 18319099

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-methoxyacetate?
The IUPAC name of methyl 2-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-methoxyacetate (CID 20820635) is methyl 2-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-methoxyacetate.
What is the SMILES notation for methyl 2-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-methoxyacetate?
The canonical SMILES for methyl 2-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-methoxyacetate is COC(=O)C(OC)Oc1ccc(CCCN(C)CC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 2-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-methoxyacetate?
The InChIKey is WYJVACAGDKSHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2NO4/c1-31(18-4-5-20-6-16-25(17-7-20)35-28(34-3)27(32)33-2)19-26(21-8-12-23(29)13-9-21)22-10-14-24(30)15-11-22/h6-17,26,28H,4-5,18-19H2,1-3H3.
What are the key properties of methyl 2-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-methoxyacetate?
methyl 2-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-methoxyacetate has a molecular weight of 516.47 g/mol, XLogP of 6.21, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-methoxyacetate is sourced from PubChem (CID 20820635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).