tert-butyl 4-[[1-[4-(dibutylamino)phenyl]-3-oxo-2-benzofuran-1-yl]amino]benzoate

C33H40N2O4 — CID 122424769

IUPACtert-butyl 4-[[1-[4-(dibutylamino)phenyl]-3-oxo-2-benzofuran-1-yl]amino]benzoate
SMILESCCCCN(CCCC)c1ccc(C2(Nc3ccc(C(=O)OC(C)(C)C)cc3)OC(=O)c3ccccc32)cc1
InChIInChI=1S/C33H40N2O4/c1-6-8-22-35(23-9-7-2)27-20-16-25(17-21-27)33(29-13-11-10-12-28(29)31(37)39-33)34-26-18-14-24(15-19-26)30(36)38-32(3,4)5/h10-21,34H,6-9,22-23H2,1-5H3
InChIKeyZLTDWRIQKPNFSH-UHFFFAOYSA-N
MW528.69 g/mol
LogP7.53
Rot. Bonds11

About tert-butyl 4-[[1-[4-(dibutylamino)phenyl]-3-oxo-2-benzofuran-1-yl]amino]benzoate

tert-butyl 4-[[1-[4-(dibutylamino)phenyl]-3-oxo-2-benzofuran-1-yl]amino]benzoate (PubChem CID 122424769) has the molecular formula C33H40N2O4 and a molecular weight of 528.69 g/mol. Its IUPAC name is tert-butyl 4-[[1-[4-(dibutylamino)phenyl]-3-oxo-2-benzofuran-1-yl]amino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[1-[4-(dibutylamino)phenyl]-3-oxo-2-benzofuran-1-yl]amino]benzoate
PubChem CID122424769
Molecular FormulaC33H40N2O4
Molecular Weight528.69 g/mol
Exact Mass528.30
IUPAC Nametert-butyl 4-[[1-[4-(dibutylamino)phenyl]-3-oxo-2-benzofuran-1-yl]amino]benzoate
SMILESCCCCN(CCCC)c1ccc(C2(Nc3ccc(C(=O)OC(C)(C)C)cc3)OC(=O)c3ccccc32)cc1
InChIInChI=1S/C33H40N2O4/c1-6-8-22-35(23-9-7-2)27-20-16-25(17-21-27)33(29-13-11-10-12-28(29)31(37)39-33)34-26-18-14-24(15-19-26)30(36)38-32(3,4)5/h10-21,34H,6-9,22-23H2,1-5H3
InChIKeyZLTDWRIQKPNFSH-UHFFFAOYSA-N
XLogP7.53
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.69
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[1-[4-(dibutylamino)phenyl]-3-oxo-2-benzofuran-1-yl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[1-[4-(dimethylamino)anilino]-3-oxo-2-benzofuran-1-yl]-N-ethylanilino]propyl 2-methylprop-2-enoate
CID 20710254
3,3-bis[4-(dibutylamino)phenyl]-2-benzofuran-1-one
CID 22292500
(3R)-3-(4-hydroxyanilino)-3-phenyl-2-benzofuran-1-one
CID 779674
3,3-bis[4-(dibutylamino)-2-methylphenyl]-2-benzofuran-1-one;3,3-bis[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1-one
CID 157114567
methyl 2-[[1-(4-methoxyphenyl)-3-oxo-2-benzofuran-1-yl]amino]benzoate
CID 122678018
2'-chloro-6'-[4-(dibutylamino)anilino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14323737
tert-butyl 4-[17-(dibutylamino)-3,20-dioxa-5-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14(19),15,17-nonaen-4-yl]benzoate
CID 102409140
3-(N-butyl-4-ethoxycarbonylanilino)propanoic acid
CID 82317929
tert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]benzoate
CID 173271816
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]benzoate
CID 25179118
3-[4-(dibutylamino)phenyl]-3-(1-ethyl-2-phenylindol-3-yl)-2-benzofuran-1-one
CID 139704931
N-[4-[2-[[1-[4-(diethylamino)-2-methylphenyl]-3-oxo-2-benzofuran-1-yl]amino]phenyl]phenyl]acetamide
CID 70572807

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-[4-(dibutylamino)phenyl]-3-oxo-2-benzofuran-1-yl]amino]benzoate?
The IUPAC name of tert-butyl 4-[[1-[4-(dibutylamino)phenyl]-3-oxo-2-benzofuran-1-yl]amino]benzoate (CID 122424769) is tert-butyl 4-[[1-[4-(dibutylamino)phenyl]-3-oxo-2-benzofuran-1-yl]amino]benzoate.
What is the SMILES notation for tert-butyl 4-[[1-[4-(dibutylamino)phenyl]-3-oxo-2-benzofuran-1-yl]amino]benzoate?
The canonical SMILES for tert-butyl 4-[[1-[4-(dibutylamino)phenyl]-3-oxo-2-benzofuran-1-yl]amino]benzoate is CCCCN(CCCC)c1ccc(C2(Nc3ccc(C(=O)OC(C)(C)C)cc3)OC(=O)c3ccccc32)cc1.
What is the InChIKey of tert-butyl 4-[[1-[4-(dibutylamino)phenyl]-3-oxo-2-benzofuran-1-yl]amino]benzoate?
The InChIKey is ZLTDWRIQKPNFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N2O4/c1-6-8-22-35(23-9-7-2)27-20-16-25(17-21-27)33(29-13-11-10-12-28(29)31(37)39-33)34-26-18-14-24(15-19-26)30(36)38-32(3,4)5/h10-21,34H,6-9,22-23H2,1-5H3.
What are the key properties of tert-butyl 4-[[1-[4-(dibutylamino)phenyl]-3-oxo-2-benzofuran-1-yl]amino]benzoate?
tert-butyl 4-[[1-[4-(dibutylamino)phenyl]-3-oxo-2-benzofuran-1-yl]amino]benzoate has a molecular weight of 528.69 g/mol, XLogP of 7.53, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-[4-(dibutylamino)phenyl]-3-oxo-2-benzofuran-1-yl]amino]benzoate is sourced from PubChem (CID 122424769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).