methyl 4-[[4-(2-oxochromen-3-yl)phenyl]iminomethyl]benzoate

C24H17NO4 — CID 3098637

IUPACmethyl 4-[[4-(2-oxochromen-3-yl)phenyl]iminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/c2ccc(-c3cc4ccccc4oc3=O)cc2)cc1
InChIInChI=1S/C24H17NO4/c1-28-23(26)18-8-6-16(7-9-18)15-25-20-12-10-17(11-13-20)21-14-19-4-2-3-5-22(19)29-24(21)27/h2-15H,1H3/b25-15+
InChIKeyXSICMYZTWFDJRX-MFKUBSTISA-N
MW383.40 g/mol
LogP5.00
Rot. Bonds4

About methyl 4-[[4-(2-oxochromen-3-yl)phenyl]iminomethyl]benzoate

methyl 4-[[4-(2-oxochromen-3-yl)phenyl]iminomethyl]benzoate (PubChem CID 3098637) has the molecular formula C24H17NO4 and a molecular weight of 383.40 g/mol. Its IUPAC name is methyl 4-[[4-(2-oxochromen-3-yl)phenyl]iminomethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(2-oxochromen-3-yl)phenyl]iminomethyl]benzoate
PubChem CID3098637
Molecular FormulaC24H17NO4
Molecular Weight383.40 g/mol
Exact Mass383.12
IUPAC Namemethyl 4-[[4-(2-oxochromen-3-yl)phenyl]iminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/c2ccc(-c3cc4ccccc4oc3=O)cc2)cc1
InChIInChI=1S/C24H17NO4/c1-28-23(26)18-8-6-16(7-9-18)15-25-20-12-10-17(11-13-20)21-14-19-4-2-3-5-22(19)29-24(21)27/h2-15H,1H3/b25-15+
InChIKeyXSICMYZTWFDJRX-MFKUBSTISA-N
XLogP5.00
TPSA68.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-oxochromen-3-yl)benzoate
CID 4249737
4-hydroxy-3-[[4-(2-oxochromen-3-yl)phenyl]iminomethyl]chromen-2-one
CID 135638599
methyl 4-methoxy-3-(2-oxochromen-3-yl)benzoate
CID 91688788
methyl 4-[[4-[2-[4-[(4-methoxycarbonylphenyl)methylideneamino]phenyl]ethyl]phenyl]iminomethyl]benzoate
CID 2642368
N-(2-methoxyphenyl)-4-(2-oxochromen-3-yl)benzamide
CID 2958481
methane;methyl formate;methyl 4-[(4-methylphenyl)iminomethyl]benzoate
CID 160768273
3,4-dimethoxy-N-[4-(2-oxochromen-3-yl)phenyl]benzamide
CID 6486652
4-(2-oxochromen-3-yl)-N-(2,4,6-trimethylphenyl)benzamide
CID 3893067
methyl (2S)-2-[4-(2-oxochromen-3-yl)phenoxy]propanoate
CID 42155073
methyl 4-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]benzoate
CID 1101457
3-phenylchromen-2-one;hydrochloride
CID 141206894
4-(2-oxochromen-3-yl)-N-(2,4,5-trichlorophenyl)benzamide
CID 4695361

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(2-oxochromen-3-yl)phenyl]iminomethyl]benzoate?
The IUPAC name of methyl 4-[[4-(2-oxochromen-3-yl)phenyl]iminomethyl]benzoate (CID 3098637) is methyl 4-[[4-(2-oxochromen-3-yl)phenyl]iminomethyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(2-oxochromen-3-yl)phenyl]iminomethyl]benzoate?
The canonical SMILES for methyl 4-[[4-(2-oxochromen-3-yl)phenyl]iminomethyl]benzoate is COC(=O)c1ccc(/C=N/c2ccc(-c3cc4ccccc4oc3=O)cc2)cc1.
What is the InChIKey of methyl 4-[[4-(2-oxochromen-3-yl)phenyl]iminomethyl]benzoate?
The InChIKey is XSICMYZTWFDJRX-MFKUBSTISA-N. The full InChI is InChI=1S/C24H17NO4/c1-28-23(26)18-8-6-16(7-9-18)15-25-20-12-10-17(11-13-20)21-14-19-4-2-3-5-22(19)29-24(21)27/h2-15H,1H3/b25-15+.
What are the key properties of methyl 4-[[4-(2-oxochromen-3-yl)phenyl]iminomethyl]benzoate?
methyl 4-[[4-(2-oxochromen-3-yl)phenyl]iminomethyl]benzoate has a molecular weight of 383.40 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(2-oxochromen-3-yl)phenyl]iminomethyl]benzoate is sourced from PubChem (CID 3098637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).