methyl 4-[3-[2-[benzyl-(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]phenyl]benzoate

C40H37NO3 — CID 70013774

IUPACmethyl 4-[3-[2-[benzyl-(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cccc(CC(=O)N(Cc3ccccc3)C3c4ccccc4CCC3Cc3ccccc3)c2)cc1
InChIInChI=1S/C40H37NO3/c1-44-40(43)34-22-19-32(20-23-34)35-17-10-15-31(26-35)27-38(42)41(28-30-13-6-3-7-14-30)39-36(25-29-11-4-2-5-12-29)24-21-33-16-8-9-18-37(33)39/h2-20,22-23,26,36,39H,21,24-25,27-28H2,1H3
InChIKeyLJIGKIWQCYFWDW-UHFFFAOYSA-N
MW579.74 g/mol
LogP8.26
Rot. Bonds9

About methyl 4-[3-[2-[benzyl-(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]phenyl]benzoate

methyl 4-[3-[2-[benzyl-(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]phenyl]benzoate (PubChem CID 70013774) has the molecular formula C40H37NO3 and a molecular weight of 579.74 g/mol. Its IUPAC name is methyl 4-[3-[2-[benzyl-(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[2-[benzyl-(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]phenyl]benzoate
PubChem CID70013774
Molecular FormulaC40H37NO3
Molecular Weight579.74 g/mol
Exact Mass579.28
IUPAC Namemethyl 4-[3-[2-[benzyl-(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cccc(CC(=O)N(Cc3ccccc3)C3c4ccccc4CCC3Cc3ccccc3)c2)cc1
InChIInChI=1S/C40H37NO3/c1-44-40(43)34-22-19-32(20-23-34)35-17-10-15-31(26-35)27-38(42)41(28-30-13-6-3-7-14-30)39-36(25-29-11-4-2-5-12-29)24-21-33-16-8-9-18-37(33)39/h2-20,22-23,26,36,39H,21,24-25,27-28H2,1H3
InChIKeyLJIGKIWQCYFWDW-UHFFFAOYSA-N
XLogP8.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.74
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[2-[benzyl-(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]phenyl]benzoate?
The IUPAC name of methyl 4-[3-[2-[benzyl-(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]phenyl]benzoate (CID 70013774) is methyl 4-[3-[2-[benzyl-(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]phenyl]benzoate.
What is the SMILES notation for methyl 4-[3-[2-[benzyl-(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]phenyl]benzoate?
The canonical SMILES for methyl 4-[3-[2-[benzyl-(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]phenyl]benzoate is COC(=O)c1ccc(-c2cccc(CC(=O)N(Cc3ccccc3)C3c4ccccc4CCC3Cc3ccccc3)c2)cc1.
What is the InChIKey of methyl 4-[3-[2-[benzyl-(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]phenyl]benzoate?
The InChIKey is LJIGKIWQCYFWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37NO3/c1-44-40(43)34-22-19-32(20-23-34)35-17-10-15-31(26-35)27-38(42)41(28-30-13-6-3-7-14-30)39-36(25-29-11-4-2-5-12-29)24-21-33-16-8-9-18-37(33)39/h2-20,22-23,26,36,39H,21,24-25,27-28H2,1H3.
What are the key properties of methyl 4-[3-[2-[benzyl-(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]phenyl]benzoate?
methyl 4-[3-[2-[benzyl-(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]phenyl]benzoate has a molecular weight of 579.74 g/mol, XLogP of 8.26, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[2-[benzyl-(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]phenyl]benzoate is sourced from PubChem (CID 70013774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).