6-[(2S)-3-chloro-2-methylpropoxy]-3-ethyl-4-methylchromen-2-one

C16H19ClO3 — CID 100818152

IUPAC6-[(2S)-3-chloro-2-methylpropoxy]-3-ethyl-4-methylchromen-2-one
SMILESCCc1c(C)c2cc(OC[C@H](C)CCl)ccc2oc1=O
InChIInChI=1S/C16H19ClO3/c1-4-13-11(3)14-7-12(19-9-10(2)8-17)5-6-15(14)20-16(13)18/h5-7,10H,4,8-9H2,1-3H3/t10-/m1/s1
InChIKeyQGSSNCPQCQEOKE-SNVBAGLBSA-N
MW294.78 g/mol
LogP3.92
Rot. Bonds5

About 6-[(2S)-3-chloro-2-methylpropoxy]-3-ethyl-4-methylchromen-2-one

6-[(2S)-3-chloro-2-methylpropoxy]-3-ethyl-4-methylchromen-2-one (PubChem CID 100818152) has the molecular formula C16H19ClO3 and a molecular weight of 294.78 g/mol. Its IUPAC name is 6-[(2S)-3-chloro-2-methylpropoxy]-3-ethyl-4-methylchromen-2-one.

Molecular Properties

Compound Name6-[(2S)-3-chloro-2-methylpropoxy]-3-ethyl-4-methylchromen-2-one
PubChem CID100818152
Molecular FormulaC16H19ClO3
Molecular Weight294.78 g/mol
Exact Mass294.10
IUPAC Name6-[(2S)-3-chloro-2-methylpropoxy]-3-ethyl-4-methylchromen-2-one
SMILESCCc1c(C)c2cc(OC[C@H](C)CCl)ccc2oc1=O
InChIInChI=1S/C16H19ClO3/c1-4-13-11(3)14-7-12(19-9-10(2)8-17)5-6-15(14)20-16(13)18/h5-7,10H,4,8-9H2,1-3H3/t10-/m1/s1
InChIKeyQGSSNCPQCQEOKE-SNVBAGLBSA-N
XLogP3.92
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-3-chloro-2-methylpropoxy]-3-ethyl-4-methylchromen-2-one?
The IUPAC name of 6-[(2S)-3-chloro-2-methylpropoxy]-3-ethyl-4-methylchromen-2-one (CID 100818152) is 6-[(2S)-3-chloro-2-methylpropoxy]-3-ethyl-4-methylchromen-2-one.
What is the SMILES notation for 6-[(2S)-3-chloro-2-methylpropoxy]-3-ethyl-4-methylchromen-2-one?
The canonical SMILES for 6-[(2S)-3-chloro-2-methylpropoxy]-3-ethyl-4-methylchromen-2-one is CCc1c(C)c2cc(OC[C@H](C)CCl)ccc2oc1=O.
What is the InChIKey of 6-[(2S)-3-chloro-2-methylpropoxy]-3-ethyl-4-methylchromen-2-one?
The InChIKey is QGSSNCPQCQEOKE-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H19ClO3/c1-4-13-11(3)14-7-12(19-9-10(2)8-17)5-6-15(14)20-16(13)18/h5-7,10H,4,8-9H2,1-3H3/t10-/m1/s1.
What are the key properties of 6-[(2S)-3-chloro-2-methylpropoxy]-3-ethyl-4-methylchromen-2-one?
6-[(2S)-3-chloro-2-methylpropoxy]-3-ethyl-4-methylchromen-2-one has a molecular weight of 294.78 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-3-chloro-2-methylpropoxy]-3-ethyl-4-methylchromen-2-one is sourced from PubChem (CID 100818152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).