4-[3',6'-bis(ethylamino)-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]oxybutanal

C30H32N2O5 — CID 90394469

IUPAC4-[3',6'-bis(ethylamino)-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]oxybutanal
SMILESCCNc1cc2c(cc1C)C1(OC(=O)c3ccc(OCCCC=O)cc31)c1cc(C)c(NCC)cc1O2
InChIInChI=1S/C30H32N2O5/c1-5-31-25-16-27-23(13-18(25)3)30(24-14-19(4)26(32-6-2)17-28(24)36-27)22-15-20(35-12-8-7-11-33)9-10-21(22)29(34)37-30/h9-11,13-17,31-32H,5-8,12H2,1-4H3
InChIKeyPGVVBFCFZNOKSO-UHFFFAOYSA-N
MW500.60 g/mol
LogP6.09
Rot. Bonds9

About 4-[3',6'-bis(ethylamino)-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]oxybutanal

4-[3',6'-bis(ethylamino)-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]oxybutanal (PubChem CID 90394469) has the molecular formula C30H32N2O5 and a molecular weight of 500.60 g/mol. Its IUPAC name is 4-[3',6'-bis(ethylamino)-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]oxybutanal.

Molecular Properties

Compound Name4-[3',6'-bis(ethylamino)-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]oxybutanal
PubChem CID90394469
Molecular FormulaC30H32N2O5
Molecular Weight500.60 g/mol
Exact Mass500.23
IUPAC Name4-[3',6'-bis(ethylamino)-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]oxybutanal
SMILESCCNc1cc2c(cc1C)C1(OC(=O)c3ccc(OCCCC=O)cc31)c1cc(C)c(NCC)cc1O2
InChIInChI=1S/C30H32N2O5/c1-5-31-25-16-27-23(13-18(25)3)30(24-14-19(4)26(32-6-2)17-28(24)36-27)22-15-20(35-12-8-7-11-33)9-10-21(22)29(34)37-30/h9-11,13-17,31-32H,5-8,12H2,1-4H3
InChIKeyPGVVBFCFZNOKSO-UHFFFAOYSA-N
XLogP6.09
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3',6'-bis(ethylamino)-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]oxybutanal?
The IUPAC name of 4-[3',6'-bis(ethylamino)-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]oxybutanal (CID 90394469) is 4-[3',6'-bis(ethylamino)-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]oxybutanal.
What is the SMILES notation for 4-[3',6'-bis(ethylamino)-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]oxybutanal?
The canonical SMILES for 4-[3',6'-bis(ethylamino)-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]oxybutanal is CCNc1cc2c(cc1C)C1(OC(=O)c3ccc(OCCCC=O)cc31)c1cc(C)c(NCC)cc1O2.
What is the InChIKey of 4-[3',6'-bis(ethylamino)-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]oxybutanal?
The InChIKey is PGVVBFCFZNOKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O5/c1-5-31-25-16-27-23(13-18(25)3)30(24-14-19(4)26(32-6-2)17-28(24)36-27)22-15-20(35-12-8-7-11-33)9-10-21(22)29(34)37-30/h9-11,13-17,31-32H,5-8,12H2,1-4H3.
What are the key properties of 4-[3',6'-bis(ethylamino)-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]oxybutanal?
4-[3',6'-bis(ethylamino)-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]oxybutanal has a molecular weight of 500.60 g/mol, XLogP of 6.09, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3',6'-bis(ethylamino)-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]oxybutanal is sourced from PubChem (CID 90394469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).