6-chloro-3-[(E)-N-ethoxy-C-propylcarbonimidoyl]-4-hydroxychromen-2-one

C15H16ClNO4 — CID 137316863

IUPAC6-chloro-3-[(E)-N-ethoxy-C-propylcarbonimidoyl]-4-hydroxychromen-2-one
SMILESCCC/C(=N\OCC)c1c(O)c2cc(Cl)ccc2oc1=O
InChIInChI=1S/C15H16ClNO4/c1-3-5-11(17-20-4-2)13-14(18)10-8-9(16)6-7-12(10)21-15(13)19/h6-8,18H,3-5H2,1-2H3/b17-11+
InChIKeyCYDFHYBXJWBLTM-GZTJUZNOSA-N
MW309.75 g/mol
LogP3.69
Rot. Bonds5

About 6-chloro-3-[(E)-N-ethoxy-C-propylcarbonimidoyl]-4-hydroxychromen-2-one

6-chloro-3-[(E)-N-ethoxy-C-propylcarbonimidoyl]-4-hydroxychromen-2-one (PubChem CID 137316863) has the molecular formula C15H16ClNO4 and a molecular weight of 309.75 g/mol. Its IUPAC name is 6-chloro-3-[(E)-N-ethoxy-C-propylcarbonimidoyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name6-chloro-3-[(E)-N-ethoxy-C-propylcarbonimidoyl]-4-hydroxychromen-2-one
PubChem CID137316863
Molecular FormulaC15H16ClNO4
Molecular Weight309.75 g/mol
Exact Mass309.08
IUPAC Name6-chloro-3-[(E)-N-ethoxy-C-propylcarbonimidoyl]-4-hydroxychromen-2-one
SMILESCCC/C(=N\OCC)c1c(O)c2cc(Cl)ccc2oc1=O
InChIInChI=1S/C15H16ClNO4/c1-3-5-11(17-20-4-2)13-14(18)10-8-9(16)6-7-12(10)21-15(13)19/h6-8,18H,3-5H2,1-2H3/b17-11+
InChIKeyCYDFHYBXJWBLTM-GZTJUZNOSA-N
XLogP3.69
TPSA72.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', '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

3-[(E)-N-ethoxy-C-propylcarbonimidoyl]-4-hydroxy-6-methylchromen-2-one
CID 137306635
3-(N-ethoxy-C-propylcarbonimidoyl)-4-hydroxy-6-phenylpyran-2-one
CID 173457729
ethyl 7-chloro-4-hydroxy-2-oxochromene-3-carboxylate
CID 54734584
6-chloro-4-hydroxy-3-(2-hydroxyethyl)chromen-2-one
CID 54678507
sodium 6-chloro-4-hydroxy-3-nitrochromen-2-one
CID 54710981
sodium;6-chloro-4-hydroxy-3-nitrochromen-2-one;hydride
CID 173461461
6-chloro-3-[1-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]-4-hydroxychromen-2-one
CID 54678108
methyl 2,2-bis(6-chloro-4-hydroxy-2-oxochromen-3-yl)acetate
CID 54678009
8-chloro-3-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2-methoxy-2,3-dihydrofuro[3,2-c]chromen-4-one
CID 87781539
9-chloro-4-hydroxy-2,5-dioxopyrano[3,2-c]chromene-3-carboxamide
CID 102329975
4-hydroxy-6-methoxy-3-(2,2,2-trifluoroacetyl)chromen-2-one
CID 167299735
ethyl 6-chloro-4-(3,4-dimethoxyphenyl)-2-oxochromene-3-carboxylate
CID 19105287

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(E)-N-ethoxy-C-propylcarbonimidoyl]-4-hydroxychromen-2-one?
The IUPAC name of 6-chloro-3-[(E)-N-ethoxy-C-propylcarbonimidoyl]-4-hydroxychromen-2-one (CID 137316863) is 6-chloro-3-[(E)-N-ethoxy-C-propylcarbonimidoyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 6-chloro-3-[(E)-N-ethoxy-C-propylcarbonimidoyl]-4-hydroxychromen-2-one?
The canonical SMILES for 6-chloro-3-[(E)-N-ethoxy-C-propylcarbonimidoyl]-4-hydroxychromen-2-one is CCC/C(=N\OCC)c1c(O)c2cc(Cl)ccc2oc1=O.
What is the InChIKey of 6-chloro-3-[(E)-N-ethoxy-C-propylcarbonimidoyl]-4-hydroxychromen-2-one?
The InChIKey is CYDFHYBXJWBLTM-GZTJUZNOSA-N. The full InChI is InChI=1S/C15H16ClNO4/c1-3-5-11(17-20-4-2)13-14(18)10-8-9(16)6-7-12(10)21-15(13)19/h6-8,18H,3-5H2,1-2H3/b17-11+.
What are the key properties of 6-chloro-3-[(E)-N-ethoxy-C-propylcarbonimidoyl]-4-hydroxychromen-2-one?
6-chloro-3-[(E)-N-ethoxy-C-propylcarbonimidoyl]-4-hydroxychromen-2-one has a molecular weight of 309.75 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(E)-N-ethoxy-C-propylcarbonimidoyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 137316863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).