(4S)-6-chloro-5-methyl-4-(2-methylphenyl)-3,4-dihydrochromen-2-one

C17H15ClO2 — CID 6540098

IUPAC(4S)-6-chloro-5-methyl-4-(2-methylphenyl)-3,4-dihydrochromen-2-one
SMILESCc1ccccc1[C@@H]1CC(=O)Oc2ccc(Cl)c(C)c21
InChIInChI=1S/C17H15ClO2/c1-10-5-3-4-6-12(10)13-9-16(19)20-15-8-7-14(18)11(2)17(13)15/h3-8,13H,9H2,1-2H3/t13-/m0/s1
InChIKeyOQKHKUBWVUVPCU-ZDUSSCGKSA-N
MW286.76 g/mol
LogP4.40
Rot. Bonds1

About (4S)-6-chloro-5-methyl-4-(2-methylphenyl)-3,4-dihydrochromen-2-one

(4S)-6-chloro-5-methyl-4-(2-methylphenyl)-3,4-dihydrochromen-2-one (PubChem CID 6540098) has the molecular formula C17H15ClO2 and a molecular weight of 286.76 g/mol. Its IUPAC name is (4S)-6-chloro-5-methyl-4-(2-methylphenyl)-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name(4S)-6-chloro-5-methyl-4-(2-methylphenyl)-3,4-dihydrochromen-2-one
PubChem CID6540098
Molecular FormulaC17H15ClO2
Molecular Weight286.76 g/mol
Exact Mass286.08
IUPAC Name(4S)-6-chloro-5-methyl-4-(2-methylphenyl)-3,4-dihydrochromen-2-one
SMILESCc1ccccc1[C@@H]1CC(=O)Oc2ccc(Cl)c(C)c21
InChIInChI=1S/C17H15ClO2/c1-10-5-3-4-6-12(10)13-9-16(19)20-15-8-7-14(18)11(2)17(13)15/h3-8,13H,9H2,1-2H3/t13-/m0/s1
InChIKeyOQKHKUBWVUVPCU-ZDUSSCGKSA-N
XLogP4.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-chloro-5-methyl-4-(2-methylphenyl)-3,4-dihydrochromen-2-one?
The IUPAC name of (4S)-6-chloro-5-methyl-4-(2-methylphenyl)-3,4-dihydrochromen-2-one (CID 6540098) is (4S)-6-chloro-5-methyl-4-(2-methylphenyl)-3,4-dihydrochromen-2-one.
What is the SMILES notation for (4S)-6-chloro-5-methyl-4-(2-methylphenyl)-3,4-dihydrochromen-2-one?
The canonical SMILES for (4S)-6-chloro-5-methyl-4-(2-methylphenyl)-3,4-dihydrochromen-2-one is Cc1ccccc1[C@@H]1CC(=O)Oc2ccc(Cl)c(C)c21.
What is the InChIKey of (4S)-6-chloro-5-methyl-4-(2-methylphenyl)-3,4-dihydrochromen-2-one?
The InChIKey is OQKHKUBWVUVPCU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H15ClO2/c1-10-5-3-4-6-12(10)13-9-16(19)20-15-8-7-14(18)11(2)17(13)15/h3-8,13H,9H2,1-2H3/t13-/m0/s1.
What are the key properties of (4S)-6-chloro-5-methyl-4-(2-methylphenyl)-3,4-dihydrochromen-2-one?
(4S)-6-chloro-5-methyl-4-(2-methylphenyl)-3,4-dihydrochromen-2-one has a molecular weight of 286.76 g/mol, XLogP of 4.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-chloro-5-methyl-4-(2-methylphenyl)-3,4-dihydrochromen-2-one is sourced from PubChem (CID 6540098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).