[5-[formyl-[(Z)-[2-methylimino-5-(4-pentylphenyl)furan-3-ylidene]methyl]amino]-3-hydroxyoxolan-2-yl]methyl acetate

C25H32N2O6 — CID 143574767

IUPAC[5-[formyl-[(Z)-[2-methylimino-5-(4-pentylphenyl)furan-3-ylidene]methyl]amino]-3-hydroxyoxolan-2-yl]methyl acetate
SMILESCCCCCc1ccc(C2=CC(=C/N(C=O)C3CC(O)C(COC(C)=O)O3)/C(=N/C)O2)cc1
InChIInChI=1S/C25H32N2O6/c1-4-5-6-7-18-8-10-19(11-9-18)22-12-20(25(26-3)33-22)14-27(16-28)24-13-21(30)23(32-24)15-31-17(2)29/h8-12,14,16,21,23-24,30H,4-7,13,15H2,1-3H3/b20-14-,26-25-
InChIKeyUDUREBKACOZOKS-AJSOOQEVSA-N
MW456.54 g/mol
LogP3.20
Rot. Bonds10

About [5-[formyl-[(Z)-[2-methylimino-5-(4-pentylphenyl)furan-3-ylidene]methyl]amino]-3-hydroxyoxolan-2-yl]methyl acetate

[5-[formyl-[(Z)-[2-methylimino-5-(4-pentylphenyl)furan-3-ylidene]methyl]amino]-3-hydroxyoxolan-2-yl]methyl acetate (PubChem CID 143574767) has the molecular formula C25H32N2O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is [5-[formyl-[(Z)-[2-methylimino-5-(4-pentylphenyl)furan-3-ylidene]methyl]amino]-3-hydroxyoxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-[formyl-[(Z)-[2-methylimino-5-(4-pentylphenyl)furan-3-ylidene]methyl]amino]-3-hydroxyoxolan-2-yl]methyl acetate
PubChem CID143574767
Molecular FormulaC25H32N2O6
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC Name[5-[formyl-[(Z)-[2-methylimino-5-(4-pentylphenyl)furan-3-ylidene]methyl]amino]-3-hydroxyoxolan-2-yl]methyl acetate
SMILESCCCCCc1ccc(C2=CC(=C/N(C=O)C3CC(O)C(COC(C)=O)O3)/C(=N/C)O2)cc1
InChIInChI=1S/C25H32N2O6/c1-4-5-6-7-18-8-10-19(11-9-18)22-12-20(25(26-3)33-22)14-27(16-28)24-13-21(30)23(32-24)15-31-17(2)29/h8-12,14,16,21,23-24,30H,4-7,13,15H2,1-3H3/b20-14-,26-25-
InChIKeyUDUREBKACOZOKS-AJSOOQEVSA-N
XLogP3.20
TPSA97.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[4-[(4-butylphenyl)diazenyl]phenyl]triazol-1-yl]oxan-2-yl]methyl acetate
CID 71513478
[(3S,5R)-3-hydroxy-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 134695366
[3-hydroxy-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methyl 2-amino-3-methylbutanoate;methane
CID 157374871
2-(4-butylphenyl)ethyl acetate
CID 91655434
ethyl 2-amino-3-(4-pentylphenyl)propanoate
CID 170884689
4-[2,6-bis(4-butylphenyl)pyran-4-ylidene]-2,6-bis(4-butylphenyl)pyran
CID 101479929
N-butyl-N-(4-hexylphenyl)formamide;2,5-dimethylhexa-2,4-diene;propane
CID 143730774
(4-decylphenyl) acetate
CID 57064765
(E)-3-(4-octylphenyl)prop-2-enoyl chloride
CID 88828475
5-(4-pentylphenyl)-3H-furan-2-one
CID 158582286
[(2R,3S,5R)-6-hydroxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 11111826
1-octyl-4-(4-octylphenyl)benzene
CID 22766415

Frequently Asked Questions

What is the IUPAC name of [5-[formyl-[(Z)-[2-methylimino-5-(4-pentylphenyl)furan-3-ylidene]methyl]amino]-3-hydroxyoxolan-2-yl]methyl acetate?
The IUPAC name of [5-[formyl-[(Z)-[2-methylimino-5-(4-pentylphenyl)furan-3-ylidene]methyl]amino]-3-hydroxyoxolan-2-yl]methyl acetate (CID 143574767) is [5-[formyl-[(Z)-[2-methylimino-5-(4-pentylphenyl)furan-3-ylidene]methyl]amino]-3-hydroxyoxolan-2-yl]methyl acetate.
What is the SMILES notation for [5-[formyl-[(Z)-[2-methylimino-5-(4-pentylphenyl)furan-3-ylidene]methyl]amino]-3-hydroxyoxolan-2-yl]methyl acetate?
The canonical SMILES for [5-[formyl-[(Z)-[2-methylimino-5-(4-pentylphenyl)furan-3-ylidene]methyl]amino]-3-hydroxyoxolan-2-yl]methyl acetate is CCCCCc1ccc(C2=CC(=C/N(C=O)C3CC(O)C(COC(C)=O)O3)/C(=N/C)O2)cc1.
What is the InChIKey of [5-[formyl-[(Z)-[2-methylimino-5-(4-pentylphenyl)furan-3-ylidene]methyl]amino]-3-hydroxyoxolan-2-yl]methyl acetate?
The InChIKey is UDUREBKACOZOKS-AJSOOQEVSA-N. The full InChI is InChI=1S/C25H32N2O6/c1-4-5-6-7-18-8-10-19(11-9-18)22-12-20(25(26-3)33-22)14-27(16-28)24-13-21(30)23(32-24)15-31-17(2)29/h8-12,14,16,21,23-24,30H,4-7,13,15H2,1-3H3/b20-14-,26-25-.
What are the key properties of [5-[formyl-[(Z)-[2-methylimino-5-(4-pentylphenyl)furan-3-ylidene]methyl]amino]-3-hydroxyoxolan-2-yl]methyl acetate?
[5-[formyl-[(Z)-[2-methylimino-5-(4-pentylphenyl)furan-3-ylidene]methyl]amino]-3-hydroxyoxolan-2-yl]methyl acetate has a molecular weight of 456.54 g/mol, XLogP of 3.20, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[formyl-[(Z)-[2-methylimino-5-(4-pentylphenyl)furan-3-ylidene]methyl]amino]-3-hydroxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 143574767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).