N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide

C28H23N3O4 — CID 4286600

IUPACN-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
SMILESCCOc1cc(C=NNC(=O)c2ccc(CN3C(=O)c4cccc5cccc3c45)cc2)ccc1O
InChIInChI=1S/C28H23N3O4/c1-2-35-25-15-19(11-14-24(25)32)16-29-30-27(33)21-12-9-18(10-13-21)17-31-23-8-4-6-20-5-3-7-22(26(20)23)28(31)34/h3-16,32H,2,17H2,1H3,(H,30,33)
InChIKeyIIYLXRNFBPUDBR-UHFFFAOYSA-N
MW465.51 g/mol
LogP4.87
Rot. Bonds7

About N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide

N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide (PubChem CID 4286600) has the molecular formula C28H23N3O4 and a molecular weight of 465.51 g/mol. Its IUPAC name is N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
PubChem CID4286600
Molecular FormulaC28H23N3O4
Molecular Weight465.51 g/mol
Exact Mass465.17
IUPAC NameN-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
SMILESCCOc1cc(C=NNC(=O)c2ccc(CN3C(=O)c4cccc5cccc3c45)cc2)ccc1O
InChIInChI=1S/C28H23N3O4/c1-2-35-25-15-19(11-14-24(25)32)16-29-30-27(33)21-12-9-18(10-13-21)17-31-23-8-4-6-20-5-3-7-22(26(20)23)28(31)34/h3-16,32H,2,17H2,1H3,(H,30,33)
InChIKeyIIYLXRNFBPUDBR-UHFFFAOYSA-N
XLogP4.87
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(4-hydroxyphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
CID 135580234
N-[(3,4-dichlorophenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
CID 4539085
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-ethylbenzamide
CID 135673769
4-[(2-oxobenzo[cd]indol-1-yl)methyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]benzamide
CID 3952663
N-[(E)-(2,6-difluorophenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
CID 6903945
N-[(4-morpholin-4-ylphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
CID 2343026
N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1-methyl-6-oxopyridine-3-carboxamide
CID 801166
N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
CID 6903993
4-bromo-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 1249575
4-tert-butyl-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 923419
3,4-diethoxy-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 137068274
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 135538343

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide?
The IUPAC name of N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide (CID 4286600) is N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide.
What is the SMILES notation for N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide?
The canonical SMILES for N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide is CCOc1cc(C=NNC(=O)c2ccc(CN3C(=O)c4cccc5cccc3c45)cc2)ccc1O.
What is the InChIKey of N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide?
The InChIKey is IIYLXRNFBPUDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O4/c1-2-35-25-15-19(11-14-24(25)32)16-29-30-27(33)21-12-9-18(10-13-21)17-31-23-8-4-6-20-5-3-7-22(26(20)23)28(31)34/h3-16,32H,2,17H2,1H3,(H,30,33).
What are the key properties of N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide?
N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide has a molecular weight of 465.51 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide is sourced from PubChem (CID 4286600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).