3-[(4-chlorophenyl)iminomethyl]-4,7-dihydroxychromen-2-one

C16H10ClNO4 — CID 137304097

IUPAC3-[(4-chlorophenyl)iminomethyl]-4,7-dihydroxychromen-2-one
SMILESO=c1oc2cc(O)ccc2c(O)c1/C=N/c1ccc(Cl)cc1
InChIInChI=1S/C16H10ClNO4/c17-9-1-3-10(4-2-9)18-8-13-15(20)12-6-5-11(19)7-14(12)22-16(13)21/h1-8,19-20H/b18-8+
InChIKeyONJXABMSTPUESK-QGMBQPNBSA-N
MW315.71 g/mol
LogP3.61
Rot. Bonds2

About 3-[(4-chlorophenyl)iminomethyl]-4,7-dihydroxychromen-2-one

3-[(4-chlorophenyl)iminomethyl]-4,7-dihydroxychromen-2-one (PubChem CID 137304097) has the molecular formula C16H10ClNO4 and a molecular weight of 315.71 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)iminomethyl]-4,7-dihydroxychromen-2-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)iminomethyl]-4,7-dihydroxychromen-2-one
PubChem CID137304097
Molecular FormulaC16H10ClNO4
Molecular Weight315.71 g/mol
Exact Mass315.03
IUPAC Name3-[(4-chlorophenyl)iminomethyl]-4,7-dihydroxychromen-2-one
SMILESO=c1oc2cc(O)ccc2c(O)c1/C=N/c1ccc(Cl)cc1
InChIInChI=1S/C16H10ClNO4/c17-9-1-3-10(4-2-9)18-8-13-15(20)12-6-5-11(19)7-14(12)22-16(13)21/h1-8,19-20H/b18-8+
InChIKeyONJXABMSTPUESK-QGMBQPNBSA-N
XLogP3.61
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.71
LogP ≤ 53.61
H-Bond Donors ≤ 52
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

4,7-dihydroxy-2-oxochromene-3-carbaldehyde
CID 137208579
3-[(4-fluorophenyl)iminomethyl]-4-hydroxychromen-2-one
CID 135437457
4-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzonitrile
CID 135533419
3-[(3,5-dimethylphenyl)iminomethyl]-4-hydroxychromen-2-one
CID 135460522
3-[(3-fluoro-4-methylphenyl)iminomethyl]-4-hydroxychromen-2-one
CID 135485045
4-hydroxy-3-[[4-(2-oxochromen-3-yl)phenyl]iminomethyl]chromen-2-one
CID 135638599
3-amino-4,7-dihydroxychromen-2-one
CID 54691343
4-hydroxy-3-(quinoxalin-6-yliminomethyl)chromen-2-one
CID 137251028
4-hydroxy-3-[[3-(trifluoromethyl)phenyl]iminomethyl]chromen-2-one
CID 135460928
8-hydroxy-3-nitrosobenzo[c]chromen-6-one
CID 144622401
5-[(4-chlorophenyl)iminomethyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 2288283
4,7-dihydroxy-2-oxochromene-3-carboxamide
CID 54698717

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)iminomethyl]-4,7-dihydroxychromen-2-one?
The IUPAC name of 3-[(4-chlorophenyl)iminomethyl]-4,7-dihydroxychromen-2-one (CID 137304097) is 3-[(4-chlorophenyl)iminomethyl]-4,7-dihydroxychromen-2-one.
What is the SMILES notation for 3-[(4-chlorophenyl)iminomethyl]-4,7-dihydroxychromen-2-one?
The canonical SMILES for 3-[(4-chlorophenyl)iminomethyl]-4,7-dihydroxychromen-2-one is O=c1oc2cc(O)ccc2c(O)c1/C=N/c1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)iminomethyl]-4,7-dihydroxychromen-2-one?
The InChIKey is ONJXABMSTPUESK-QGMBQPNBSA-N. The full InChI is InChI=1S/C16H10ClNO4/c17-9-1-3-10(4-2-9)18-8-13-15(20)12-6-5-11(19)7-14(12)22-16(13)21/h1-8,19-20H/b18-8+.
What are the key properties of 3-[(4-chlorophenyl)iminomethyl]-4,7-dihydroxychromen-2-one?
3-[(4-chlorophenyl)iminomethyl]-4,7-dihydroxychromen-2-one has a molecular weight of 315.71 g/mol, XLogP of 3.61, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)iminomethyl]-4,7-dihydroxychromen-2-one is sourced from PubChem (CID 137304097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).