3',6'-bis(diethylamino)-2-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]spiro[isoindole-3,9'-xanthene]-1-one

C38H40N4O3 — CID 177479558

About 3',6'-bis(diethylamino)-2-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]spiro[isoindole-3,9'-xanthene]-1-one

3',6'-bis(diethylamino)-2-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]spiro[isoindole-3,9'-xanthene]-1-one (PubChem CID 177479558) has the molecular formula C38H40N4O3 and a molecular weight of 600.76 g/mol. Its IUPAC name is 3',6'-bis(diethylamino)-2-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]spiro[isoindole-3,9'-xanthene]-1-one.

Molecular Properties

• Compound Name: 3',6'-bis(diethylamino)-2-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]spiro[isoindole-3,9'-xanthene]-1-one
• PubChem CID: 177479558
• Molecular Formula: C38H40N4O3
• Molecular Weight: 600.76 g/mol
• Exact Mass: 600.31
• IUPAC Name: 3',6'-bis(diethylamino)-2-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]spiro[isoindole-3,9'-xanthene]-1-one
• SMILES: CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1/N=C/C=C/c1ccccc1OC
• InChI: InChI=1S/C38H40N4O3/c1-6-40(7-2)28-20-22-32-35(25-28)45-36-26-29(41(8-3)9-4)21-23-33(36)38(32)31-18-12-11-17-30(31)37(43)42(38)39-24-14-16-27-15-10-13-19-34(27)44-5/h10-26H,6-9H2,1-5H3/b16-14+,39-24+
• InChIKey: PXSVVAANPBUCPK-MFLIPFELSA-N
• XLogP: 7.94
• TPSA: 57.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.76
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3',6'-bis(diethylamino)-2-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]spiro[isoindole-3,9'-xanthene]-1-one?

The IUPAC name of 3',6'-bis(diethylamino)-2-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]spiro[isoindole-3,9'-xanthene]-1-one (CID 177479558) is 3',6'-bis(diethylamino)-2-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]spiro[isoindole-3,9'-xanthene]-1-one.

What is the SMILES notation for 3',6'-bis(diethylamino)-2-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]spiro[isoindole-3,9'-xanthene]-1-one?

The canonical SMILES for 3',6'-bis(diethylamino)-2-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]spiro[isoindole-3,9'-xanthene]-1-one is CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1/N=C/C=C/c1ccccc1OC.

What is the InChIKey of 3',6'-bis(diethylamino)-2-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]spiro[isoindole-3,9'-xanthene]-1-one?

The InChIKey is PXSVVAANPBUCPK-MFLIPFELSA-N. The full InChI is InChI=1S/C38H40N4O3/c1-6-40(7-2)28-20-22-32-35(25-28)45-36-26-29(41(8-3)9-4)21-23-33(36)38(32)31-18-12-11-17-30(31)37(43)42(38)39-24-14-16-27-15-10-13-19-34(27)44-5/h10-26H,6-9H2,1-5H3/b16-14+,39-24+.

What are the key properties of 3',6'-bis(diethylamino)-2-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]spiro[isoindole-3,9'-xanthene]-1-one?

3',6'-bis(diethylamino)-2-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]spiro[isoindole-3,9'-xanthene]-1-one has a molecular weight of 600.76 g/mol, XLogP of 7.94, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3',6'-bis(diethylamino)-2-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]spiro[isoindole-3,9'-xanthene]-1-one is sourced from PubChem (CID 177479558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).