diethyl 2-[4-[3-(4-methylanilino)pentan-3-yl]phenyl]-5-naphthalen-2-ylbenzene-1,4-dicarboxylate

C40H41NO4 — CID 118362465

IUPACdiethyl 2-[4-[3-(4-methylanilino)pentan-3-yl]phenyl]-5-naphthalen-2-ylbenzene-1,4-dicarboxylate
SMILESCCOC(=O)c1cc(-c2ccc3ccccc3c2)c(C(=O)OCC)cc1-c1ccc(C(CC)(CC)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C40H41NO4/c1-6-40(7-2,41-33-22-14-27(5)15-23-33)32-20-18-29(19-21-32)34-25-37(39(43)45-9-4)35(26-36(34)38(42)44-8-3)31-17-16-28-12-10-11-13-30(28)24-31/h10-26,41H,6-9H2,1-5H3
InChIKeyGDSOBYXOWKOYLO-UHFFFAOYSA-N
MW599.77 g/mol
LogP9.96
Rot. Bonds11

About diethyl 2-[4-[3-(4-methylanilino)pentan-3-yl]phenyl]-5-naphthalen-2-ylbenzene-1,4-dicarboxylate

diethyl 2-[4-[3-(4-methylanilino)pentan-3-yl]phenyl]-5-naphthalen-2-ylbenzene-1,4-dicarboxylate (PubChem CID 118362465) has the molecular formula C40H41NO4 and a molecular weight of 599.77 g/mol. Its IUPAC name is diethyl 2-[4-[3-(4-methylanilino)pentan-3-yl]phenyl]-5-naphthalen-2-ylbenzene-1,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[4-[3-(4-methylanilino)pentan-3-yl]phenyl]-5-naphthalen-2-ylbenzene-1,4-dicarboxylate
PubChem CID118362465
Molecular FormulaC40H41NO4
Molecular Weight599.77 g/mol
Exact Mass599.30
IUPAC Namediethyl 2-[4-[3-(4-methylanilino)pentan-3-yl]phenyl]-5-naphthalen-2-ylbenzene-1,4-dicarboxylate
SMILESCCOC(=O)c1cc(-c2ccc3ccccc3c2)c(C(=O)OCC)cc1-c1ccc(C(CC)(CC)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C40H41NO4/c1-6-40(7-2,41-33-22-14-27(5)15-23-33)32-20-18-29(19-21-32)34-25-37(39(43)45-9-4)35(26-36(34)38(42)44-8-3)31-17-16-28-12-10-11-13-30(28)24-31/h10-26,41H,6-9H2,1-5H3
InChIKeyGDSOBYXOWKOYLO-UHFFFAOYSA-N
XLogP9.96
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.77
LogP ≤ 59.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl 2-(6-butan-2-ylnaphthalen-2-yl)-5-[4-[2-(4-methylanilino)butan-2-yl]phenyl]benzene-1,4-dicarboxylate
CID 144585058
diethyl 2-[4-(N-[4-(2,5-diformyl-4-naphthalen-2-ylphenyl)phenyl]-4-methylanilino)phenyl]-5-naphthalen-2-ylbenzene-1,4-dicarboxylate
CID 147555954
ethyl 4-bromo-2-naphthalen-2-ylbenzoate
CID 121421560
ethyl 2-(4-methylphenyl)benzoate
CID 10922668
ethyl 2-methyl-5-naphthalen-2-yl-1H-pyrrole-3-carboxylate
CID 135022067
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796123
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 2432236
diethyl 2-(2-chlorophenyl)-5-(4-chlorophenyl)benzene-1,4-dicarboxylate
CID 138461804
ethyl 4,7-dinaphthalen-2-yl-1-benzothiophene-2-carboxylate
CID 101190643
ethyl 2-[2-(naphthalen-2-ylamino)-2-oxoethoxy]benzoate
CID 7694825
2-(4-methoxyanilino)-2-phenylbutan-1-ol
CID 61045130
ethyl 2-(4-methoxycarbonylphenyl)benzoate
CID 170872162

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[4-[3-(4-methylanilino)pentan-3-yl]phenyl]-5-naphthalen-2-ylbenzene-1,4-dicarboxylate?
The IUPAC name of diethyl 2-[4-[3-(4-methylanilino)pentan-3-yl]phenyl]-5-naphthalen-2-ylbenzene-1,4-dicarboxylate (CID 118362465) is diethyl 2-[4-[3-(4-methylanilino)pentan-3-yl]phenyl]-5-naphthalen-2-ylbenzene-1,4-dicarboxylate.
What is the SMILES notation for diethyl 2-[4-[3-(4-methylanilino)pentan-3-yl]phenyl]-5-naphthalen-2-ylbenzene-1,4-dicarboxylate?
The canonical SMILES for diethyl 2-[4-[3-(4-methylanilino)pentan-3-yl]phenyl]-5-naphthalen-2-ylbenzene-1,4-dicarboxylate is CCOC(=O)c1cc(-c2ccc3ccccc3c2)c(C(=O)OCC)cc1-c1ccc(C(CC)(CC)Nc2ccc(C)cc2)cc1.
What is the InChIKey of diethyl 2-[4-[3-(4-methylanilino)pentan-3-yl]phenyl]-5-naphthalen-2-ylbenzene-1,4-dicarboxylate?
The InChIKey is GDSOBYXOWKOYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41NO4/c1-6-40(7-2,41-33-22-14-27(5)15-23-33)32-20-18-29(19-21-32)34-25-37(39(43)45-9-4)35(26-36(34)38(42)44-8-3)31-17-16-28-12-10-11-13-30(28)24-31/h10-26,41H,6-9H2,1-5H3.
What are the key properties of diethyl 2-[4-[3-(4-methylanilino)pentan-3-yl]phenyl]-5-naphthalen-2-ylbenzene-1,4-dicarboxylate?
diethyl 2-[4-[3-(4-methylanilino)pentan-3-yl]phenyl]-5-naphthalen-2-ylbenzene-1,4-dicarboxylate has a molecular weight of 599.77 g/mol, XLogP of 9.96, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[4-[3-(4-methylanilino)pentan-3-yl]phenyl]-5-naphthalen-2-ylbenzene-1,4-dicarboxylate is sourced from PubChem (CID 118362465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).