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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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).