3-[[1,1-bis[4-(dimethylamino)phenyl]-3-oxo-2-benzofuran-5-yl]-methylamino]propyl 2-methylprop-2-enoate

C32H37N3O4 — CID 20710250

IUPAC3-[[1,1-bis[4-(dimethylamino)phenyl]-3-oxo-2-benzofuran-5-yl]-methylamino]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCN(C)c1ccc2c(c1)C(=O)OC2(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1
InChIInChI=1S/C32H37N3O4/c1-22(2)30(36)38-20-8-19-35(7)27-17-18-29-28(21-27)31(37)39-32(29,23-9-13-25(14-10-23)33(3)4)24-11-15-26(16-12-24)34(5)6/h9-18,21H,1,8,19-20H2,2-7H3
InChIKeyGOVFOWOEDLDGOJ-UHFFFAOYSA-N
MW527.67 g/mol
LogP5.23
Rot. Bonds10

About 3-[[1,1-bis[4-(dimethylamino)phenyl]-3-oxo-2-benzofuran-5-yl]-methylamino]propyl 2-methylprop-2-enoate

3-[[1,1-bis[4-(dimethylamino)phenyl]-3-oxo-2-benzofuran-5-yl]-methylamino]propyl 2-methylprop-2-enoate (PubChem CID 20710250) has the molecular formula C32H37N3O4 and a molecular weight of 527.67 g/mol. Its IUPAC name is 3-[[1,1-bis[4-(dimethylamino)phenyl]-3-oxo-2-benzofuran-5-yl]-methylamino]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[[1,1-bis[4-(dimethylamino)phenyl]-3-oxo-2-benzofuran-5-yl]-methylamino]propyl 2-methylprop-2-enoate
PubChem CID20710250
Molecular FormulaC32H37N3O4
Molecular Weight527.67 g/mol
Exact Mass527.28
IUPAC Name3-[[1,1-bis[4-(dimethylamino)phenyl]-3-oxo-2-benzofuran-5-yl]-methylamino]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCN(C)c1ccc2c(c1)C(=O)OC2(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1
InChIInChI=1S/C32H37N3O4/c1-22(2)30(36)38-20-8-19-35(7)27-17-18-29-28(21-27)31(37)39-32(29,23-9-13-25(14-10-23)33(3)4)24-11-15-26(16-12-24)34(5)6/h9-18,21H,1,8,19-20H2,2-7H3
InChIKeyGOVFOWOEDLDGOJ-UHFFFAOYSA-N
XLogP5.23
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.67
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(dimethylamino)-N-methylanilino]propyl 2-methylprop-2-enoate
CID 102277470
6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)-2-benzofuran-1-one
CID 20731315
3-[4-[1-[4-(dimethylamino)anilino]-3-oxo-2-benzofuran-1-yl]-N-ethylanilino]propyl 2-methylprop-2-enoate
CID 20710254
6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-[2-methyl-4-[methyl(prop-2-enyl)amino]phenyl]-2-benzofuran-1-one
CID 22153994
3,3-bis[4-(dimethylamino)phenyl]-6-dimethylarsanyl-2-benzofuran-1-one
CID 87968651
3-[4-(dimethylamino)phenyl]propyl 2-methylprop-2-enoate
CID 152697543
6-(N-methylanilino)hexyl 2-methylprop-2-enoate
CID 11780765
3,3-bis(4-anilinophenyl)-6-(dimethylamino)-2-benzofuran-1-one
CID 154100598
5,6-dichloro-3,3-bis[4-(dimethylamino)phenyl]-2-benzofuran-1-one
CID 20525380
3-(2-methylprop-2-enoyloxy)propyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate
CID 100943241
2-[3-[4-[2-[N-[2-[4-[4-[2-(2-acetyloxyethoxy)ethoxy]-2-methylbutan-2-yl]oxy-2-methylpentan-2-yl]oxyethyl]-4-[5-(dimethylamino)-1-[4-(dimethylamino)phenyl]-3-oxo-2-benzofuran-1-yl]anilino]ethoxy]-4-methylpentan-2-yl]oxy-3-methylbutoxy]ethyl acetate
CID 123170286
6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-(3-methyl-1H-pyrrol-2-yl)-2-benzofuran-1-one
CID 19098059

Frequently Asked Questions

What is the IUPAC name of 3-[[1,1-bis[4-(dimethylamino)phenyl]-3-oxo-2-benzofuran-5-yl]-methylamino]propyl 2-methylprop-2-enoate?
The IUPAC name of 3-[[1,1-bis[4-(dimethylamino)phenyl]-3-oxo-2-benzofuran-5-yl]-methylamino]propyl 2-methylprop-2-enoate (CID 20710250) is 3-[[1,1-bis[4-(dimethylamino)phenyl]-3-oxo-2-benzofuran-5-yl]-methylamino]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[[1,1-bis[4-(dimethylamino)phenyl]-3-oxo-2-benzofuran-5-yl]-methylamino]propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[[1,1-bis[4-(dimethylamino)phenyl]-3-oxo-2-benzofuran-5-yl]-methylamino]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCN(C)c1ccc2c(c1)C(=O)OC2(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1.
What is the InChIKey of 3-[[1,1-bis[4-(dimethylamino)phenyl]-3-oxo-2-benzofuran-5-yl]-methylamino]propyl 2-methylprop-2-enoate?
The InChIKey is GOVFOWOEDLDGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O4/c1-22(2)30(36)38-20-8-19-35(7)27-17-18-29-28(21-27)31(37)39-32(29,23-9-13-25(14-10-23)33(3)4)24-11-15-26(16-12-24)34(5)6/h9-18,21H,1,8,19-20H2,2-7H3.
What are the key properties of 3-[[1,1-bis[4-(dimethylamino)phenyl]-3-oxo-2-benzofuran-5-yl]-methylamino]propyl 2-methylprop-2-enoate?
3-[[1,1-bis[4-(dimethylamino)phenyl]-3-oxo-2-benzofuran-5-yl]-methylamino]propyl 2-methylprop-2-enoate has a molecular weight of 527.67 g/mol, XLogP of 5.23, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1,1-bis[4-(dimethylamino)phenyl]-3-oxo-2-benzofuran-5-yl]-methylamino]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 20710250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).