3-(N-[4-[4-(dimethylamino)-N-(3-oxo-1H-2-benzofuran-1-yl)anilino]phenyl]anilino)-3H-2-benzofuran-1-one

C36H29N3O4 — CID 139609056

IUPAC3-(N-[4-[4-(dimethylamino)-N-(3-oxo-1H-2-benzofuran-1-yl)anilino]phenyl]anilino)-3H-2-benzofuran-1-one
SMILESCN(C)c1ccc(N(c2ccc(N(c3ccccc3)C3OC(=O)c4ccccc43)cc2)C2OC(=O)c3ccccc32)cc1
InChIInChI=1S/C36H29N3O4/c1-37(2)24-16-18-26(19-17-24)39(34-30-13-7-9-15-32(30)36(41)43-34)28-22-20-27(21-23-28)38(25-10-4-3-5-11-25)33-29-12-6-8-14-31(29)35(40)42-33/h3-23,33-34H,1-2H3
InChIKeySJEDYGRCPAFAKX-UHFFFAOYSA-N
MW567.65 g/mol
LogP7.77
Rot. Bonds7

About 3-(N-[4-[4-(dimethylamino)-N-(3-oxo-1H-2-benzofuran-1-yl)anilino]phenyl]anilino)-3H-2-benzofuran-1-one

3-(N-[4-[4-(dimethylamino)-N-(3-oxo-1H-2-benzofuran-1-yl)anilino]phenyl]anilino)-3H-2-benzofuran-1-one (PubChem CID 139609056) has the molecular formula C36H29N3O4 and a molecular weight of 567.65 g/mol. Its IUPAC name is 3-(N-[4-[4-(dimethylamino)-N-(3-oxo-1H-2-benzofuran-1-yl)anilino]phenyl]anilino)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(N-[4-[4-(dimethylamino)-N-(3-oxo-1H-2-benzofuran-1-yl)anilino]phenyl]anilino)-3H-2-benzofuran-1-one
PubChem CID139609056
Molecular FormulaC36H29N3O4
Molecular Weight567.65 g/mol
Exact Mass567.22
IUPAC Name3-(N-[4-[4-(dimethylamino)-N-(3-oxo-1H-2-benzofuran-1-yl)anilino]phenyl]anilino)-3H-2-benzofuran-1-one
SMILESCN(C)c1ccc(N(c2ccc(N(c3ccccc3)C3OC(=O)c4ccccc43)cc2)C2OC(=O)c3ccccc32)cc1
InChIInChI=1S/C36H29N3O4/c1-37(2)24-16-18-26(19-17-24)39(34-30-13-7-9-15-32(30)36(41)43-34)28-22-20-27(21-23-28)38(25-10-4-3-5-11-25)33-29-12-6-8-14-31(29)35(40)42-33/h3-23,33-34H,1-2H3
InChIKeySJEDYGRCPAFAKX-UHFFFAOYSA-N
XLogP7.77
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.65
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-(N-phenylanilino)-3H-2-benzofuran-1-one
CID 19245101
3-(4-anilino-N-[4-(dimethylamino)phenyl]anilino)-3H-2-benzofuran-1-one
CID 139609048
3-(N-(4-anilinophenyl)anilino)-3H-2-benzofuran-1-one
CID 86169381
3-(4-pyrrolidin-1-yl-N-(4-pyrrolidin-1-ylphenyl)anilino)-3H-2-benzofuran-1-one
CID 86169380
3-[N-[2-(N-(3-oxo-1H-2-benzofuran-1-yl)anilino)ethyl]anilino]-3H-2-benzofuran-1-one
CID 154145889
3-[[4-(dimethylamino)phenyl]-hydroxymethyl]-3H-2-benzofuran-1-one
CID 91824416
5-(dimethylamino)-3-hydroxy-3H-2-benzofuran-1-one
CID 82544291
3-(N-benzyl-4-methoxyanilino)-3H-2-benzofuran-1-one
CID 19245192
N,N-dimethylaniline
CID 70392672
(3S)-3-amino-3H-2-benzofuran-1-one
CID 163831945
N,N-dimethylaniline;nickel
CID 158294400
N,N-dimethylaniline;hydrofluoride
CID 160775229

Frequently Asked Questions

What is the IUPAC name of 3-(N-[4-[4-(dimethylamino)-N-(3-oxo-1H-2-benzofuran-1-yl)anilino]phenyl]anilino)-3H-2-benzofuran-1-one?
The IUPAC name of 3-(N-[4-[4-(dimethylamino)-N-(3-oxo-1H-2-benzofuran-1-yl)anilino]phenyl]anilino)-3H-2-benzofuran-1-one (CID 139609056) is 3-(N-[4-[4-(dimethylamino)-N-(3-oxo-1H-2-benzofuran-1-yl)anilino]phenyl]anilino)-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-(N-[4-[4-(dimethylamino)-N-(3-oxo-1H-2-benzofuran-1-yl)anilino]phenyl]anilino)-3H-2-benzofuran-1-one?
The canonical SMILES for 3-(N-[4-[4-(dimethylamino)-N-(3-oxo-1H-2-benzofuran-1-yl)anilino]phenyl]anilino)-3H-2-benzofuran-1-one is CN(C)c1ccc(N(c2ccc(N(c3ccccc3)C3OC(=O)c4ccccc43)cc2)C2OC(=O)c3ccccc32)cc1.
What is the InChIKey of 3-(N-[4-[4-(dimethylamino)-N-(3-oxo-1H-2-benzofuran-1-yl)anilino]phenyl]anilino)-3H-2-benzofuran-1-one?
The InChIKey is SJEDYGRCPAFAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29N3O4/c1-37(2)24-16-18-26(19-17-24)39(34-30-13-7-9-15-32(30)36(41)43-34)28-22-20-27(21-23-28)38(25-10-4-3-5-11-25)33-29-12-6-8-14-31(29)35(40)42-33/h3-23,33-34H,1-2H3.
What are the key properties of 3-(N-[4-[4-(dimethylamino)-N-(3-oxo-1H-2-benzofuran-1-yl)anilino]phenyl]anilino)-3H-2-benzofuran-1-one?
3-(N-[4-[4-(dimethylamino)-N-(3-oxo-1H-2-benzofuran-1-yl)anilino]phenyl]anilino)-3H-2-benzofuran-1-one has a molecular weight of 567.65 g/mol, XLogP of 7.77, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[4-[4-(dimethylamino)-N-(3-oxo-1H-2-benzofuran-1-yl)anilino]phenyl]anilino)-3H-2-benzofuran-1-one is sourced from PubChem (CID 139609056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).