diethyl 2-(6-butan-2-ylnaphthalen-2-yl)-5-[4-[2-(4-methylanilino)butan-2-yl]phenyl]benzene-1,4-dicarboxylate

C43H47NO4 — CID 144585058

IUPACdiethyl 2-(6-butan-2-ylnaphthalen-2-yl)-5-[4-[2-(4-methylanilino)butan-2-yl]phenyl]benzene-1,4-dicarboxylate
SMILESCCOC(=O)c1cc(-c2ccc3cc(C(C)CC)ccc3c2)c(C(=O)OCC)cc1-c1ccc(C(C)(CC)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C43H47NO4/c1-8-29(6)31-14-15-33-25-34(17-16-32(33)24-31)38-27-39(41(45)47-10-3)37(26-40(38)42(46)48-11-4)30-18-20-35(21-19-30)43(7,9-2)44-36-22-12-28(5)13-23-36/h12-27,29,44H,8-11H2,1-7H3
InChIKeyBXOMIYMMPRLRDR-UHFFFAOYSA-N
MW641.85 g/mol
LogP11.09
Rot. Bonds12

About diethyl 2-(6-butan-2-ylnaphthalen-2-yl)-5-[4-[2-(4-methylanilino)butan-2-yl]phenyl]benzene-1,4-dicarboxylate

diethyl 2-(6-butan-2-ylnaphthalen-2-yl)-5-[4-[2-(4-methylanilino)butan-2-yl]phenyl]benzene-1,4-dicarboxylate (PubChem CID 144585058) has the molecular formula C43H47NO4 and a molecular weight of 641.85 g/mol. Its IUPAC name is diethyl 2-(6-butan-2-ylnaphthalen-2-yl)-5-[4-[2-(4-methylanilino)butan-2-yl]phenyl]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(6-butan-2-ylnaphthalen-2-yl)-5-[4-[2-(4-methylanilino)butan-2-yl]phenyl]benzene-1,4-dicarboxylate
PubChem CID144585058
Molecular FormulaC43H47NO4
Molecular Weight641.85 g/mol
Exact Mass641.35
IUPAC Namediethyl 2-(6-butan-2-ylnaphthalen-2-yl)-5-[4-[2-(4-methylanilino)butan-2-yl]phenyl]benzene-1,4-dicarboxylate
SMILESCCOC(=O)c1cc(-c2ccc3cc(C(C)CC)ccc3c2)c(C(=O)OCC)cc1-c1ccc(C(C)(CC)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C43H47NO4/c1-8-29(6)31-14-15-33-25-34(17-16-32(33)24-31)38-27-39(41(45)47-10-3)37(26-40(38)42(46)48-11-4)30-18-20-35(21-19-30)43(7,9-2)44-36-22-12-28(5)13-23-36/h12-27,29,44H,8-11H2,1-7H3
InChIKeyBXOMIYMMPRLRDR-UHFFFAOYSA-N
XLogP11.09
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.85
LogP ≤ 511.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl 2-[4-[3-(4-methylanilino)pentan-3-yl]phenyl]-5-naphthalen-2-ylbenzene-1,4-dicarboxylate
CID 118362465
[2-(4-butan-2-ylanilino)-2-oxoethyl] 2-(4-methylphenyl)benzoate
CID 3616999
ethyl 2-amino-5-butan-2-ylbenzoate
CID 60836112
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
2-methylbutan-2-yl 6-butan-2-ylnaphthalene-2-carboxylate
CID 170192932
2-butan-2-yl-9-methylpentacene
CID 20764702
diethyl 2,5-bis[3,4-bis(2-methylpropoxy)phenyl]benzene-1,4-dicarboxylate
CID 22146246
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 2078940
ethyl 4-bromo-2-naphthalen-2-ylbenzoate
CID 121421560
ethyl N-[4-[(2S)-butan-2-yl]phenyl]carbamate
CID 40507045
ethyl 2-(4-propan-2-ylphenyl)benzoate
CID 59820247
methyl 2-[(4-butan-2-ylanilino)methyl]butanoate
CID 115252982

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(6-butan-2-ylnaphthalen-2-yl)-5-[4-[2-(4-methylanilino)butan-2-yl]phenyl]benzene-1,4-dicarboxylate?
The IUPAC name of diethyl 2-(6-butan-2-ylnaphthalen-2-yl)-5-[4-[2-(4-methylanilino)butan-2-yl]phenyl]benzene-1,4-dicarboxylate (CID 144585058) is diethyl 2-(6-butan-2-ylnaphthalen-2-yl)-5-[4-[2-(4-methylanilino)butan-2-yl]phenyl]benzene-1,4-dicarboxylate.
What is the SMILES notation for diethyl 2-(6-butan-2-ylnaphthalen-2-yl)-5-[4-[2-(4-methylanilino)butan-2-yl]phenyl]benzene-1,4-dicarboxylate?
The canonical SMILES for diethyl 2-(6-butan-2-ylnaphthalen-2-yl)-5-[4-[2-(4-methylanilino)butan-2-yl]phenyl]benzene-1,4-dicarboxylate is CCOC(=O)c1cc(-c2ccc3cc(C(C)CC)ccc3c2)c(C(=O)OCC)cc1-c1ccc(C(C)(CC)Nc2ccc(C)cc2)cc1.
What is the InChIKey of diethyl 2-(6-butan-2-ylnaphthalen-2-yl)-5-[4-[2-(4-methylanilino)butan-2-yl]phenyl]benzene-1,4-dicarboxylate?
The InChIKey is BXOMIYMMPRLRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47NO4/c1-8-29(6)31-14-15-33-25-34(17-16-32(33)24-31)38-27-39(41(45)47-10-3)37(26-40(38)42(46)48-11-4)30-18-20-35(21-19-30)43(7,9-2)44-36-22-12-28(5)13-23-36/h12-27,29,44H,8-11H2,1-7H3.
What are the key properties of diethyl 2-(6-butan-2-ylnaphthalen-2-yl)-5-[4-[2-(4-methylanilino)butan-2-yl]phenyl]benzene-1,4-dicarboxylate?
diethyl 2-(6-butan-2-ylnaphthalen-2-yl)-5-[4-[2-(4-methylanilino)butan-2-yl]phenyl]benzene-1,4-dicarboxylate has a molecular weight of 641.85 g/mol, XLogP of 11.09, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(6-butan-2-ylnaphthalen-2-yl)-5-[4-[2-(4-methylanilino)butan-2-yl]phenyl]benzene-1,4-dicarboxylate is sourced from PubChem (CID 144585058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).