[3-(2,4-dimethoxyphenyl)-2-oxochromen-7-yl] cyclopropanecarboxylate

C21H18O6 — CID 4964484

IUPAC[3-(2,4-dimethoxyphenyl)-2-oxochromen-7-yl] cyclopropanecarboxylate
SMILESCOc1ccc(-c2cc3ccc(OC(=O)C4CC4)cc3oc2=O)c(OC)c1
InChIInChI=1S/C21H18O6/c1-24-14-7-8-16(19(10-14)25-2)17-9-13-5-6-15(11-18(13)27-21(17)23)26-20(22)12-3-4-12/h5-12H,3-4H2,1-2H3
InChIKeyPSULPYKCQKKQCW-UHFFFAOYSA-N
MW366.37 g/mol
LogP3.79
Rot. Bonds5

About [3-(2,4-dimethoxyphenyl)-2-oxochromen-7-yl] cyclopropanecarboxylate

[3-(2,4-dimethoxyphenyl)-2-oxochromen-7-yl] cyclopropanecarboxylate (PubChem CID 4964484) has the molecular formula C21H18O6 and a molecular weight of 366.37 g/mol. Its IUPAC name is [3-(2,4-dimethoxyphenyl)-2-oxochromen-7-yl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[3-(2,4-dimethoxyphenyl)-2-oxochromen-7-yl] cyclopropanecarboxylate
PubChem CID4964484
Molecular FormulaC21H18O6
Molecular Weight366.37 g/mol
Exact Mass366.11
IUPAC Name[3-(2,4-dimethoxyphenyl)-2-oxochromen-7-yl] cyclopropanecarboxylate
SMILESCOc1ccc(-c2cc3ccc(OC(=O)C4CC4)cc3oc2=O)c(OC)c1
InChIInChI=1S/C21H18O6/c1-24-14-7-8-16(19(10-14)25-2)17-9-13-5-6-15(11-18(13)27-21(17)23)26-20(22)12-3-4-12/h5-12H,3-4H2,1-2H3
InChIKeyPSULPYKCQKKQCW-UHFFFAOYSA-N
XLogP3.79
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(2,5-dimethoxyphenyl)-2-oxochromen-7-yl] 2,6-dimethoxybenzoate
CID 4838182
3-(2-hydroxy-5-methoxyphenyl)-7-methoxychromen-2-one
CID 156776464
[3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate
CID 155262421
(2-oxo-3-phenylchromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate
CID 3761289
7-methoxy-3-(3,4,5-trimethoxyphenyl)chromen-2-one
CID 155816497
(3-naphthalen-2-yl-2-oxochromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate
CID 3791335
7-methoxy-3-(4-methylphenyl)chromen-2-one
CID 73211962
(7-methoxynaphthalen-2-yl) cyclohexanecarboxylate
CID 60592496
[3-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-methylprop-2-enoate
CID 58402382
[3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl] cyclohexanecarboxylate
CID 44669858
[3-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-chlorobenzoate
CID 44963598
3-(2,5-dimethoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-2-one
CID 4966436

Frequently Asked Questions

What is the IUPAC name of [3-(2,4-dimethoxyphenyl)-2-oxochromen-7-yl] cyclopropanecarboxylate?
The IUPAC name of [3-(2,4-dimethoxyphenyl)-2-oxochromen-7-yl] cyclopropanecarboxylate (CID 4964484) is [3-(2,4-dimethoxyphenyl)-2-oxochromen-7-yl] cyclopropanecarboxylate.
What is the SMILES notation for [3-(2,4-dimethoxyphenyl)-2-oxochromen-7-yl] cyclopropanecarboxylate?
The canonical SMILES for [3-(2,4-dimethoxyphenyl)-2-oxochromen-7-yl] cyclopropanecarboxylate is COc1ccc(-c2cc3ccc(OC(=O)C4CC4)cc3oc2=O)c(OC)c1.
What is the InChIKey of [3-(2,4-dimethoxyphenyl)-2-oxochromen-7-yl] cyclopropanecarboxylate?
The InChIKey is PSULPYKCQKKQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O6/c1-24-14-7-8-16(19(10-14)25-2)17-9-13-5-6-15(11-18(13)27-21(17)23)26-20(22)12-3-4-12/h5-12H,3-4H2,1-2H3.
What are the key properties of [3-(2,4-dimethoxyphenyl)-2-oxochromen-7-yl] cyclopropanecarboxylate?
[3-(2,4-dimethoxyphenyl)-2-oxochromen-7-yl] cyclopropanecarboxylate has a molecular weight of 366.37 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4-dimethoxyphenyl)-2-oxochromen-7-yl] cyclopropanecarboxylate is sourced from PubChem (CID 4964484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).