3-[(5,5-dimethyl-6,7-dihydro-4H-1-benzofuran-4-yl)amino]-4-[2-hydroxy-3-(morpholine-4-carbonyl)anilino]cyclobut-3-ene-1,2-dione

C25H27N3O6 — CID 137479492

IUPAC3-[(5,5-dimethyl-6,7-dihydro-4H-1-benzofuran-4-yl)amino]-4-[2-hydroxy-3-(morpholine-4-carbonyl)anilino]cyclobut-3-ene-1,2-dione
SMILESCC1(C)CCc2occc2C1Nc1c(Nc2cccc(C(=O)N3CCOCC3)c2O)c(=O)c1=O
InChIInChI=1S/C25H27N3O6/c1-25(2)8-6-17-14(7-11-34-17)23(25)27-19-18(21(30)22(19)31)26-16-5-3-4-15(20(16)29)24(32)28-9-12-33-13-10-28/h3-5,7,11,23,26-27,29H,6,8-10,12-13H2,1-2H3
InChIKeySKHWBLNAJHEURW-UHFFFAOYSA-N
MW465.51 g/mol
LogP2.92
Rot. Bonds5

About 3-[(5,5-dimethyl-6,7-dihydro-4H-1-benzofuran-4-yl)amino]-4-[2-hydroxy-3-(morpholine-4-carbonyl)anilino]cyclobut-3-ene-1,2-dione

3-[(5,5-dimethyl-6,7-dihydro-4H-1-benzofuran-4-yl)amino]-4-[2-hydroxy-3-(morpholine-4-carbonyl)anilino]cyclobut-3-ene-1,2-dione (PubChem CID 137479492) has the molecular formula C25H27N3O6 and a molecular weight of 465.51 g/mol. Its IUPAC name is 3-[(5,5-dimethyl-6,7-dihydro-4H-1-benzofuran-4-yl)amino]-4-[2-hydroxy-3-(morpholine-4-carbonyl)anilino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(5,5-dimethyl-6,7-dihydro-4H-1-benzofuran-4-yl)amino]-4-[2-hydroxy-3-(morpholine-4-carbonyl)anilino]cyclobut-3-ene-1,2-dione
PubChem CID137479492
Molecular FormulaC25H27N3O6
Molecular Weight465.51 g/mol
Exact Mass465.19
IUPAC Name3-[(5,5-dimethyl-6,7-dihydro-4H-1-benzofuran-4-yl)amino]-4-[2-hydroxy-3-(morpholine-4-carbonyl)anilino]cyclobut-3-ene-1,2-dione
SMILESCC1(C)CCc2occc2C1Nc1c(Nc2cccc(C(=O)N3CCOCC3)c2O)c(=O)c1=O
InChIInChI=1S/C25H27N3O6/c1-25(2)8-6-17-14(7-11-34-17)23(25)27-19-18(21(30)22(19)31)26-16-5-3-4-15(20(16)29)24(32)28-9-12-33-13-10-28/h3-5,7,11,23,26-27,29H,6,8-10,12-13H2,1-2H3
InChIKeySKHWBLNAJHEURW-UHFFFAOYSA-N
XLogP2.92
TPSA121.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5,5-dimethyl-6,7-dihydro-4H-1-benzofuran-4-yl)amino]-4-[2-hydroxy-3-(morpholine-4-carbonyl)anilino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(5,5-dimethyl-6,7-dihydro-4H-1-benzofuran-4-yl)amino]-4-[2-hydroxy-3-(morpholine-4-carbonyl)anilino]cyclobut-3-ene-1,2-dione (CID 137479492) is 3-[(5,5-dimethyl-6,7-dihydro-4H-1-benzofuran-4-yl)amino]-4-[2-hydroxy-3-(morpholine-4-carbonyl)anilino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(5,5-dimethyl-6,7-dihydro-4H-1-benzofuran-4-yl)amino]-4-[2-hydroxy-3-(morpholine-4-carbonyl)anilino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(5,5-dimethyl-6,7-dihydro-4H-1-benzofuran-4-yl)amino]-4-[2-hydroxy-3-(morpholine-4-carbonyl)anilino]cyclobut-3-ene-1,2-dione is CC1(C)CCc2occc2C1Nc1c(Nc2cccc(C(=O)N3CCOCC3)c2O)c(=O)c1=O.
What is the InChIKey of 3-[(5,5-dimethyl-6,7-dihydro-4H-1-benzofuran-4-yl)amino]-4-[2-hydroxy-3-(morpholine-4-carbonyl)anilino]cyclobut-3-ene-1,2-dione?
The InChIKey is SKHWBLNAJHEURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O6/c1-25(2)8-6-17-14(7-11-34-17)23(25)27-19-18(21(30)22(19)31)26-16-5-3-4-15(20(16)29)24(32)28-9-12-33-13-10-28/h3-5,7,11,23,26-27,29H,6,8-10,12-13H2,1-2H3.
What are the key properties of 3-[(5,5-dimethyl-6,7-dihydro-4H-1-benzofuran-4-yl)amino]-4-[2-hydroxy-3-(morpholine-4-carbonyl)anilino]cyclobut-3-ene-1,2-dione?
3-[(5,5-dimethyl-6,7-dihydro-4H-1-benzofuran-4-yl)amino]-4-[2-hydroxy-3-(morpholine-4-carbonyl)anilino]cyclobut-3-ene-1,2-dione has a molecular weight of 465.51 g/mol, XLogP of 2.92, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,5-dimethyl-6,7-dihydro-4H-1-benzofuran-4-yl)amino]-4-[2-hydroxy-3-(morpholine-4-carbonyl)anilino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 137479492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).