benzyl 2-[[6-(3-methoxyphenoxy)-3-phenylmethoxyquinoline-2-carbonyl]amino]acetate

C33H28N2O6 — CID 19692176

IUPACbenzyl 2-[[6-(3-methoxyphenoxy)-3-phenylmethoxyquinoline-2-carbonyl]amino]acetate
SMILESCOc1cccc(Oc2ccc3nc(C(=O)NCC(=O)OCc4ccccc4)c(OCc4ccccc4)cc3c2)c1
InChIInChI=1S/C33H28N2O6/c1-38-26-13-8-14-27(19-26)41-28-15-16-29-25(17-28)18-30(39-21-23-9-4-2-5-10-23)32(35-29)33(37)34-20-31(36)40-22-24-11-6-3-7-12-24/h2-19H,20-22H2,1H3,(H,34,37)
InChIKeyOWBKWDIWSKJACG-UHFFFAOYSA-N
MW548.60 g/mol
LogP6.09
Rot. Bonds11

About benzyl 2-[[6-(3-methoxyphenoxy)-3-phenylmethoxyquinoline-2-carbonyl]amino]acetate

benzyl 2-[[6-(3-methoxyphenoxy)-3-phenylmethoxyquinoline-2-carbonyl]amino]acetate (PubChem CID 19692176) has the molecular formula C33H28N2O6 and a molecular weight of 548.60 g/mol. Its IUPAC name is benzyl 2-[[6-(3-methoxyphenoxy)-3-phenylmethoxyquinoline-2-carbonyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[6-(3-methoxyphenoxy)-3-phenylmethoxyquinoline-2-carbonyl]amino]acetate
PubChem CID19692176
Molecular FormulaC33H28N2O6
Molecular Weight548.60 g/mol
Exact Mass548.19
IUPAC Namebenzyl 2-[[6-(3-methoxyphenoxy)-3-phenylmethoxyquinoline-2-carbonyl]amino]acetate
SMILESCOc1cccc(Oc2ccc3nc(C(=O)NCC(=O)OCc4ccccc4)c(OCc4ccccc4)cc3c2)c1
InChIInChI=1S/C33H28N2O6/c1-38-26-13-8-14-27(19-26)41-28-15-16-29-25(17-28)18-30(39-21-23-9-4-2-5-10-23)32(35-29)33(37)34-20-31(36)40-22-24-11-6-3-7-12-24/h2-19H,20-22H2,1H3,(H,34,37)
InChIKeyOWBKWDIWSKJACG-UHFFFAOYSA-N
XLogP6.09
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.60
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[6-(3-methoxyphenoxy)-3-phenylmethoxyquinoline-2-carbonyl]amino]acetate?
The IUPAC name of benzyl 2-[[6-(3-methoxyphenoxy)-3-phenylmethoxyquinoline-2-carbonyl]amino]acetate (CID 19692176) is benzyl 2-[[6-(3-methoxyphenoxy)-3-phenylmethoxyquinoline-2-carbonyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[6-(3-methoxyphenoxy)-3-phenylmethoxyquinoline-2-carbonyl]amino]acetate?
The canonical SMILES for benzyl 2-[[6-(3-methoxyphenoxy)-3-phenylmethoxyquinoline-2-carbonyl]amino]acetate is COc1cccc(Oc2ccc3nc(C(=O)NCC(=O)OCc4ccccc4)c(OCc4ccccc4)cc3c2)c1.
What is the InChIKey of benzyl 2-[[6-(3-methoxyphenoxy)-3-phenylmethoxyquinoline-2-carbonyl]amino]acetate?
The InChIKey is OWBKWDIWSKJACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N2O6/c1-38-26-13-8-14-27(19-26)41-28-15-16-29-25(17-28)18-30(39-21-23-9-4-2-5-10-23)32(35-29)33(37)34-20-31(36)40-22-24-11-6-3-7-12-24/h2-19H,20-22H2,1H3,(H,34,37).
What are the key properties of benzyl 2-[[6-(3-methoxyphenoxy)-3-phenylmethoxyquinoline-2-carbonyl]amino]acetate?
benzyl 2-[[6-(3-methoxyphenoxy)-3-phenylmethoxyquinoline-2-carbonyl]amino]acetate has a molecular weight of 548.60 g/mol, XLogP of 6.09, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[6-(3-methoxyphenoxy)-3-phenylmethoxyquinoline-2-carbonyl]amino]acetate is sourced from PubChem (CID 19692176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).