CID 70387410

C26H24KN2O7 — CID 70387410

IUPAC—
SMILESCCOC(=O)C1=C(OC2=C(C(=O)OCC)/C(=N/c3ccccc3)OC2)CO/C1=N\c1ccccc1.[K]
InChIInChI=1S/C26H24N2O7.K/c1-3-31-25(29)21-19(15-33-23(21)27-17-11-7-5-8-12-17)35-20-16-34-24(22(20)26(30)32-4-2)28-18-13-9-6-10-14-18;/h5-14H,3-4,15-16H2,1-2H3;/b27-23-,28-24-;
InChIKeyFBBRNQBGRVXNLF-UFWQSUNBSA-N
MW515.58 g/mol
LogP3.78
Rot. Bonds8

About CID 70387410

CID 70387410 (PubChem CID 70387410) has the molecular formula C26H24KN2O7 and a molecular weight of 515.58 g/mol.

Molecular Properties

Compound NameCID 70387410
PubChem CID70387410
Molecular FormulaC26H24KN2O7
Molecular Weight515.58 g/mol
Exact Mass515.12
IUPAC Name—
SMILESCCOC(=O)C1=C(OC2=C(C(=O)OCC)/C(=N/c3ccccc3)OC2)CO/C1=N\c1ccccc1.[K]
InChIInChI=1S/C26H24N2O7.K/c1-3-31-25(29)21-19(15-33-23(21)27-17-11-7-5-8-12-17)35-20-16-34-24(22(20)26(30)32-4-2)28-18-13-9-6-10-14-18;/h5-14H,3-4,15-16H2,1-2H3;/b27-23-,28-24-;
InChIKeyFBBRNQBGRVXNLF-UFWQSUNBSA-N
XLogP3.78
TPSA105.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.58
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

CID 158970570
CID 158970570
diethyl 3,6-dioxo-2,5-diphenoxycyclohexa-1,4-diene-1,4-dicarboxylate
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cis-diethyl (1R,3S)-4-oxo-5-phenyliminocyclopentane-1,3-dicarboxylate
CID 92529663
ethyl 2,5-dioxo-3-phenyliminopyrrolidine-1-carboxylate
CID 57177194
ethyl 5-[(2-chlorophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135408133
ethyl (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135675098
ethyl 4-[(3,4-dichloro-5-oxofuran-2-ylidene)amino]benzoate
CID 622737
ethyl (5E)-4-hydroxy-5-[(5-methylfuran-2-yl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 135828087
ethyl 11-hydroxy-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaene-12-carboxylate
CID 59985885
ethyl 3-hydroxy-8-iodo-2H-chromene-4-carboxylate
CID 102340871
ethyl 4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 171136320
barium(2+);2-ethoxycarbonylbenzoic acid;hydride
CID 174858684

Frequently Asked Questions

What is the IUPAC name of CID 70387410?
The IUPAC name of CID 70387410 (CID 70387410) is not available.
What is the SMILES notation for CID 70387410?
The canonical SMILES for CID 70387410 is CCOC(=O)C1=C(OC2=C(C(=O)OCC)/C(=N/c3ccccc3)OC2)CO/C1=N\c1ccccc1.[K].
What is the InChIKey of CID 70387410?
The InChIKey is FBBRNQBGRVXNLF-UFWQSUNBSA-N. The full InChI is InChI=1S/C26H24N2O7.K/c1-3-31-25(29)21-19(15-33-23(21)27-17-11-7-5-8-12-17)35-20-16-34-24(22(20)26(30)32-4-2)28-18-13-9-6-10-14-18;/h5-14H,3-4,15-16H2,1-2H3;/b27-23-,28-24-;.
What are the key properties of CID 70387410?
CID 70387410 has a molecular weight of 515.58 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70387410 is sourced from PubChem (CID 70387410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).