2',8'-bis(dibutylamino)-4'-phenylspiro[2-benzofuran-3,5'-chromeno[2,3-d]pyrimidine]-1-one

C40H48N4O3 — CID 56625229

IUPAC2',8'-bis(dibutylamino)-4'-phenylspiro[2-benzofuran-3,5'-chromeno[2,3-d]pyrimidine]-1-one
SMILESCCCCN(CCCC)c1ccc2c(c1)Oc1nc(N(CCCC)CCCC)nc(-c3ccccc3)c1C21OC(=O)c2ccccc21
InChIInChI=1S/C40H48N4O3/c1-5-9-24-43(25-10-6-2)30-22-23-33-34(28-30)46-37-35(40(33)32-21-17-16-20-31(32)38(45)47-40)36(29-18-14-13-15-19-29)41-39(42-37)44(26-11-7-3)27-12-8-4/h13-23,28H,5-12,24-27H2,1-4H3
InChIKeyKUFMMLWRBBXIQS-UHFFFAOYSA-N
MW632.85 g/mol
LogP9.52
Rot. Bonds15

About 2',8'-bis(dibutylamino)-4'-phenylspiro[2-benzofuran-3,5'-chromeno[2,3-d]pyrimidine]-1-one

2',8'-bis(dibutylamino)-4'-phenylspiro[2-benzofuran-3,5'-chromeno[2,3-d]pyrimidine]-1-one (PubChem CID 56625229) has the molecular formula C40H48N4O3 and a molecular weight of 632.85 g/mol. Its IUPAC name is 2',8'-bis(dibutylamino)-4'-phenylspiro[2-benzofuran-3,5'-chromeno[2,3-d]pyrimidine]-1-one.

Molecular Properties

Compound Name2',8'-bis(dibutylamino)-4'-phenylspiro[2-benzofuran-3,5'-chromeno[2,3-d]pyrimidine]-1-one
PubChem CID56625229
Molecular FormulaC40H48N4O3
Molecular Weight632.85 g/mol
Exact Mass632.37
IUPAC Name2',8'-bis(dibutylamino)-4'-phenylspiro[2-benzofuran-3,5'-chromeno[2,3-d]pyrimidine]-1-one
SMILESCCCCN(CCCC)c1ccc2c(c1)Oc1nc(N(CCCC)CCCC)nc(-c3ccccc3)c1C21OC(=O)c2ccccc21
InChIInChI=1S/C40H48N4O3/c1-5-9-24-43(25-10-6-2)30-22-23-33-34(28-30)46-37-35(40(33)32-21-17-16-20-31(32)38(45)47-40)36(29-18-14-13-15-19-29)41-39(42-37)44(26-11-7-3)27-12-8-4/h13-23,28H,5-12,24-27H2,1-4H3
InChIKeyKUFMMLWRBBXIQS-UHFFFAOYSA-N
XLogP9.52
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.85
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2',8'-bis(dibutylamino)-4'-phenylspiro[2-benzofuran-3,5'-chromeno[2,3-d]pyrimidine]-1-one?
The IUPAC name of 2',8'-bis(dibutylamino)-4'-phenylspiro[2-benzofuran-3,5'-chromeno[2,3-d]pyrimidine]-1-one (CID 56625229) is 2',8'-bis(dibutylamino)-4'-phenylspiro[2-benzofuran-3,5'-chromeno[2,3-d]pyrimidine]-1-one.
What is the SMILES notation for 2',8'-bis(dibutylamino)-4'-phenylspiro[2-benzofuran-3,5'-chromeno[2,3-d]pyrimidine]-1-one?
The canonical SMILES for 2',8'-bis(dibutylamino)-4'-phenylspiro[2-benzofuran-3,5'-chromeno[2,3-d]pyrimidine]-1-one is CCCCN(CCCC)c1ccc2c(c1)Oc1nc(N(CCCC)CCCC)nc(-c3ccccc3)c1C21OC(=O)c2ccccc21.
What is the InChIKey of 2',8'-bis(dibutylamino)-4'-phenylspiro[2-benzofuran-3,5'-chromeno[2,3-d]pyrimidine]-1-one?
The InChIKey is KUFMMLWRBBXIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N4O3/c1-5-9-24-43(25-10-6-2)30-22-23-33-34(28-30)46-37-35(40(33)32-21-17-16-20-31(32)38(45)47-40)36(29-18-14-13-15-19-29)41-39(42-37)44(26-11-7-3)27-12-8-4/h13-23,28H,5-12,24-27H2,1-4H3.
What are the key properties of 2',8'-bis(dibutylamino)-4'-phenylspiro[2-benzofuran-3,5'-chromeno[2,3-d]pyrimidine]-1-one?
2',8'-bis(dibutylamino)-4'-phenylspiro[2-benzofuran-3,5'-chromeno[2,3-d]pyrimidine]-1-one has a molecular weight of 632.85 g/mol, XLogP of 9.52, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2',8'-bis(dibutylamino)-4'-phenylspiro[2-benzofuran-3,5'-chromeno[2,3-d]pyrimidine]-1-one is sourced from PubChem (CID 56625229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).