4-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide

C28H23N3O5 — CID 3603226

IUPAC4-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
SMILESO=C(NN=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc(COc2ccc3c(c2)CCC3)cc1
InChIInChI=1S/C28H23N3O5/c32-28(30-29-17-26-14-15-27(36-26)21-8-11-24(12-9-21)31(33)34)22-6-4-19(5-7-22)18-35-25-13-10-20-2-1-3-23(20)16-25/h4-17H,1-3,18H2,(H,30,32)
InChIKeyDSHLYFBKMLWYRZ-UHFFFAOYSA-N
MW481.51 g/mol
LogP5.69
Rot. Bonds8

About 4-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide

4-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide (PubChem CID 3603226) has the molecular formula C28H23N3O5 and a molecular weight of 481.51 g/mol. Its IUPAC name is 4-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
PubChem CID3603226
Molecular FormulaC28H23N3O5
Molecular Weight481.51 g/mol
Exact Mass481.16
IUPAC Name4-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
SMILESO=C(NN=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc(COc2ccc3c(c2)CCC3)cc1
InChIInChI=1S/C28H23N3O5/c32-28(30-29-17-26-14-15-27(36-26)21-8-11-24(12-9-21)31(33)34)22-6-4-19(5-7-22)18-35-25-13-10-20-2-1-3-23(20)16-25/h4-17H,1-3,18H2,(H,30,32)
InChIKeyDSHLYFBKMLWYRZ-UHFFFAOYSA-N
XLogP5.69
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.51
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-4-propan-2-yloxybenzamide
CID 9215771
N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 5333131
N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylmethoxybenzamide
CID 6873079
2-(4-methoxyphenyl)-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 6897039
N-[(E)-(4-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 91933933
N-[(Z)-2,3-dihydro-1H-inden-5-ylmethylideneamino]-4-nitrobenzamide
CID 6152139
N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-4-propoxybenzamide
CID 133169510
N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-4-nitrobenzamide
CID 1041488
4-chloro-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 4534000
methyl 2-chloro-4-[5-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 5430133
3-iodo-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 94846761
2-(4-tert-butylphenoxy)-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 6898636

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide?
The IUPAC name of 4-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide (CID 3603226) is 4-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide.
What is the SMILES notation for 4-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide?
The canonical SMILES for 4-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide is O=C(NN=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc(COc2ccc3c(c2)CCC3)cc1.
What is the InChIKey of 4-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide?
The InChIKey is DSHLYFBKMLWYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O5/c32-28(30-29-17-26-14-15-27(36-26)21-8-11-24(12-9-21)31(33)34)22-6-4-19(5-7-22)18-35-25-13-10-20-2-1-3-23(20)16-25/h4-17H,1-3,18H2,(H,30,32).
What are the key properties of 4-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide?
4-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide has a molecular weight of 481.51 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide is sourced from PubChem (CID 3603226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).