dimethyl 5-(4-tert-butylanilino)benzene-1,3-dicarboxylate

C20H23NO4 — CID 155291762

IUPACdimethyl 5-(4-tert-butylanilino)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Nc2ccc(C(C)(C)C)cc2)cc(C(=O)OC)c1
InChIInChI=1S/C20H23NO4/c1-20(2,3)15-6-8-16(9-7-15)21-17-11-13(18(22)24-4)10-14(12-17)19(23)25-5/h6-12,21H,1-5H3
InChIKeyUNLVMBGQQXQWPD-UHFFFAOYSA-N
MW341.41 g/mol
LogP4.30
Rot. Bonds4

About dimethyl 5-(4-tert-butylanilino)benzene-1,3-dicarboxylate

dimethyl 5-(4-tert-butylanilino)benzene-1,3-dicarboxylate (PubChem CID 155291762) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is dimethyl 5-(4-tert-butylanilino)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(4-tert-butylanilino)benzene-1,3-dicarboxylate
PubChem CID155291762
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Namedimethyl 5-(4-tert-butylanilino)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Nc2ccc(C(C)(C)C)cc2)cc(C(=O)OC)c1
InChIInChI=1S/C20H23NO4/c1-20(2,3)15-6-8-16(9-7-15)21-17-11-13(18(22)24-4)10-14(12-17)19(23)25-5/h6-12,21H,1-5H3
InChIKeyUNLVMBGQQXQWPD-UHFFFAOYSA-N
XLogP4.30
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 5-(4-methoxyanilino)benzene-1,3-dicarboxylate
CID 155291103
dimethyl 5-(2,6-dimethylanilino)benzene-1,3-dicarboxylate
CID 155291494
dimethyl 5-[[4-(trifluoromethyl)benzoyl]amino]benzene-1,3-dicarboxylate
CID 4810797
dimethyl 5-(hydroxymethylamino)benzene-1,3-dicarboxylate
CID 58723142
3,5-ditert-butylbenzoic acid;methyl 3,5-ditert-butylbenzoate
CID 161481507
methyl 4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)benzoate
CID 134274011
methyl 3,5-bis[(4-tert-butylphenyl)methoxy]benzoate
CID 135035006
methyl 3-(4-tert-butylphenyl)-5-(1,1-difluoroethyl)benzoate
CID 102301048
methyl 4-[[2-(4-tert-butylanilino)-2-oxoethyl]amino]benzoate
CID 9082993
dimethyl 5-acetamidobenzene-1,3-dicarboxylate
CID 610627
methane;methyl 4-anilinobenzoate
CID 160948347
methyl 4-[2-(hydroxyamino)propan-2-yl]benzoate
CID 10330711

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(4-tert-butylanilino)benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-(4-tert-butylanilino)benzene-1,3-dicarboxylate (CID 155291762) is dimethyl 5-(4-tert-butylanilino)benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-(4-tert-butylanilino)benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-(4-tert-butylanilino)benzene-1,3-dicarboxylate is COC(=O)c1cc(Nc2ccc(C(C)(C)C)cc2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-(4-tert-butylanilino)benzene-1,3-dicarboxylate?
The InChIKey is UNLVMBGQQXQWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-20(2,3)15-6-8-16(9-7-15)21-17-11-13(18(22)24-4)10-14(12-17)19(23)25-5/h6-12,21H,1-5H3.
What are the key properties of dimethyl 5-(4-tert-butylanilino)benzene-1,3-dicarboxylate?
dimethyl 5-(4-tert-butylanilino)benzene-1,3-dicarboxylate has a molecular weight of 341.41 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(4-tert-butylanilino)benzene-1,3-dicarboxylate is sourced from PubChem (CID 155291762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).