[3-(4-chloro-3,5-dimethylphenoxy)-4-oxochromen-7-yl] (2R)-oxolane-2-carboxylate

C22H19ClO6 — CID 7082791

IUPAC[3-(4-chloro-3,5-dimethylphenoxy)-4-oxochromen-7-yl] (2R)-oxolane-2-carboxylate
SMILESCc1cc(Oc2coc3cc(OC(=O)[C@H]4CCCO4)ccc3c2=O)cc(C)c1Cl
InChIInChI=1S/C22H19ClO6/c1-12-8-15(9-13(2)20(12)23)28-19-11-27-18-10-14(5-6-16(18)21(19)24)29-22(25)17-4-3-7-26-17/h5-6,8-11,17H,3-4,7H2,1-2H3/t17-/m1/s1
InChIKeySEMNAPUJKOIMDM-QGZVFWFLSA-N
MW414.84 g/mol
LogP4.94
Rot. Bonds4

About [3-(4-chloro-3,5-dimethylphenoxy)-4-oxochromen-7-yl] (2R)-oxolane-2-carboxylate

[3-(4-chloro-3,5-dimethylphenoxy)-4-oxochromen-7-yl] (2R)-oxolane-2-carboxylate (PubChem CID 7082791) has the molecular formula C22H19ClO6 and a molecular weight of 414.84 g/mol. Its IUPAC name is [3-(4-chloro-3,5-dimethylphenoxy)-4-oxochromen-7-yl] (2R)-oxolane-2-carboxylate.

Molecular Properties

Compound Name[3-(4-chloro-3,5-dimethylphenoxy)-4-oxochromen-7-yl] (2R)-oxolane-2-carboxylate
PubChem CID7082791
Molecular FormulaC22H19ClO6
Molecular Weight414.84 g/mol
Exact Mass414.09
IUPAC Name[3-(4-chloro-3,5-dimethylphenoxy)-4-oxochromen-7-yl] (2R)-oxolane-2-carboxylate
SMILESCc1cc(Oc2coc3cc(OC(=O)[C@H]4CCCO4)ccc3c2=O)cc(C)c1Cl
InChIInChI=1S/C22H19ClO6/c1-12-8-15(9-13(2)20(12)23)28-19-11-27-18-10-14(5-6-16(18)21(19)24)29-22(25)17-4-3-7-26-17/h5-6,8-11,17H,3-4,7H2,1-2H3/t17-/m1/s1
InChIKeySEMNAPUJKOIMDM-QGZVFWFLSA-N
XLogP4.94
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.84
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] (2R)-oxolane-2-carboxylate
CID 7082784
[3-(2,5-dimethylphenoxy)-4-oxochromen-7-yl] cyclohexanecarboxylate
CID 1187119
[3-(4-chloro-3,5-dimethylphenoxy)-4-oxochromen-7-yl] 3-naphthalen-1-ylprop-2-enoate
CID 5227952
3-(4-chloro-3,5-dimethylphenoxy)-7-[(2S)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]chromen-4-one
CID 99807467
3-(4-chloro-3,5-dimethylphenoxy)-7-[(2R)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-yl]propoxy]chromen-4-one
CID 6562393
[3-(2-methoxyphenoxy)-4-oxochromen-7-yl] cyclohexanecarboxylate
CID 2017078
[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] 2-methylpropanoate
CID 1181157
ethyl 4-[7-(4-chlorobenzoyl)oxy-4-oxochromen-3-yl]oxybenzoate
CID 2026580
(4-methylphenyl) oxolane-2-carboxylate
CID 143671181
(2-acetyl-5-methoxyphenyl) (2R)-oxolane-2-carboxylate
CID 124504616
(3-acetyloxy-1-benzofuran-6-yl) acetate
CID 3787261
3-methyl-2-[3-(4-methylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid
CID 20984150

Frequently Asked Questions

What is the IUPAC name of [3-(4-chloro-3,5-dimethylphenoxy)-4-oxochromen-7-yl] (2R)-oxolane-2-carboxylate?
The IUPAC name of [3-(4-chloro-3,5-dimethylphenoxy)-4-oxochromen-7-yl] (2R)-oxolane-2-carboxylate (CID 7082791) is [3-(4-chloro-3,5-dimethylphenoxy)-4-oxochromen-7-yl] (2R)-oxolane-2-carboxylate.
What is the SMILES notation for [3-(4-chloro-3,5-dimethylphenoxy)-4-oxochromen-7-yl] (2R)-oxolane-2-carboxylate?
The canonical SMILES for [3-(4-chloro-3,5-dimethylphenoxy)-4-oxochromen-7-yl] (2R)-oxolane-2-carboxylate is Cc1cc(Oc2coc3cc(OC(=O)[C@H]4CCCO4)ccc3c2=O)cc(C)c1Cl.
What is the InChIKey of [3-(4-chloro-3,5-dimethylphenoxy)-4-oxochromen-7-yl] (2R)-oxolane-2-carboxylate?
The InChIKey is SEMNAPUJKOIMDM-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H19ClO6/c1-12-8-15(9-13(2)20(12)23)28-19-11-27-18-10-14(5-6-16(18)21(19)24)29-22(25)17-4-3-7-26-17/h5-6,8-11,17H,3-4,7H2,1-2H3/t17-/m1/s1.
What are the key properties of [3-(4-chloro-3,5-dimethylphenoxy)-4-oxochromen-7-yl] (2R)-oxolane-2-carboxylate?
[3-(4-chloro-3,5-dimethylphenoxy)-4-oxochromen-7-yl] (2R)-oxolane-2-carboxylate has a molecular weight of 414.84 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chloro-3,5-dimethylphenoxy)-4-oxochromen-7-yl] (2R)-oxolane-2-carboxylate is sourced from PubChem (CID 7082791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).