4-(4-methoxyphenyl)-8-methyl-7-[(1S)-2-oxocyclohexyl]oxychromen-2-one

C23H22O5 — CID 2034735

IUPAC4-(4-methoxyphenyl)-8-methyl-7-[(1S)-2-oxocyclohexyl]oxychromen-2-one
SMILESCOc1ccc(-c2cc(=O)oc3c(C)c(O[C@H]4CCCCC4=O)ccc23)cc1
InChIInChI=1S/C23H22O5/c1-14-20(27-21-6-4-3-5-19(21)24)12-11-17-18(13-22(25)28-23(14)17)15-7-9-16(26-2)10-8-15/h7-13,21H,3-6H2,1-2H3/t21-/m0/s1
InChIKeySCSSZYHBDINXAY-NRFANRHFSA-N
MW378.42 g/mol
LogP4.67
Rot. Bonds4

About 4-(4-methoxyphenyl)-8-methyl-7-[(1S)-2-oxocyclohexyl]oxychromen-2-one

4-(4-methoxyphenyl)-8-methyl-7-[(1S)-2-oxocyclohexyl]oxychromen-2-one (PubChem CID 2034735) has the molecular formula C23H22O5 and a molecular weight of 378.42 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-8-methyl-7-[(1S)-2-oxocyclohexyl]oxychromen-2-one.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-8-methyl-7-[(1S)-2-oxocyclohexyl]oxychromen-2-one
PubChem CID2034735
Molecular FormulaC23H22O5
Molecular Weight378.42 g/mol
Exact Mass378.15
IUPAC Name4-(4-methoxyphenyl)-8-methyl-7-[(1S)-2-oxocyclohexyl]oxychromen-2-one
SMILESCOc1ccc(-c2cc(=O)oc3c(C)c(O[C@H]4CCCCC4=O)ccc23)cc1
InChIInChI=1S/C23H22O5/c1-14-20(27-21-6-4-3-5-19(21)24)12-11-17-18(13-22(25)28-23(14)17)15-7-9-16(26-2)10-8-15/h7-13,21H,3-6H2,1-2H3/t21-/m0/s1
InChIKeySCSSZYHBDINXAY-NRFANRHFSA-N
XLogP4.67
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,8-dimethyl-7-[(1R)-2-oxocyclohexyl]oxychromen-2-one
CID 907360
4-ethyl-8-methyl-7-[(1S)-2-oxocyclohexyl]oxychromen-2-one
CID 770819
6-methyl-7-(2-oxocyclohexyl)oxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 2888594
(2S)-1-[2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxyacetyl]pyrrolidine-2-carboxamide
CID 39377744
ethyl (2R)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxypropanoate
CID 1332926
4-(4-methoxyphenyl)-8-methyl-7-(3-phenylprop-2-enoxy)chromen-2-one
CID 2926955
N-(2-methoxyethyl)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxyacetamide
CID 4967565
4-ethyl-7-[(1R)-2-oxocyclohexyl]oxychromen-2-one
CID 854707
5-(4-methoxyphenyl)-3,9-dimethylfuro[3,2-g]chromen-7-one
CID 707772
ethyl 3-[4,8-dimethyl-2-oxo-7-(2-oxocyclohexyl)oxychromen-3-yl]propanoate
CID 2945691
2-(4-methylphenoxy)cyclohexan-1-one
CID 10965621
(1S,9R)-11-[(2R)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxypropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 93472997

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-8-methyl-7-[(1S)-2-oxocyclohexyl]oxychromen-2-one?
The IUPAC name of 4-(4-methoxyphenyl)-8-methyl-7-[(1S)-2-oxocyclohexyl]oxychromen-2-one (CID 2034735) is 4-(4-methoxyphenyl)-8-methyl-7-[(1S)-2-oxocyclohexyl]oxychromen-2-one.
What is the SMILES notation for 4-(4-methoxyphenyl)-8-methyl-7-[(1S)-2-oxocyclohexyl]oxychromen-2-one?
The canonical SMILES for 4-(4-methoxyphenyl)-8-methyl-7-[(1S)-2-oxocyclohexyl]oxychromen-2-one is COc1ccc(-c2cc(=O)oc3c(C)c(O[C@H]4CCCCC4=O)ccc23)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-8-methyl-7-[(1S)-2-oxocyclohexyl]oxychromen-2-one?
The InChIKey is SCSSZYHBDINXAY-NRFANRHFSA-N. The full InChI is InChI=1S/C23H22O5/c1-14-20(27-21-6-4-3-5-19(21)24)12-11-17-18(13-22(25)28-23(14)17)15-7-9-16(26-2)10-8-15/h7-13,21H,3-6H2,1-2H3/t21-/m0/s1.
What are the key properties of 4-(4-methoxyphenyl)-8-methyl-7-[(1S)-2-oxocyclohexyl]oxychromen-2-one?
4-(4-methoxyphenyl)-8-methyl-7-[(1S)-2-oxocyclohexyl]oxychromen-2-one has a molecular weight of 378.42 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-8-methyl-7-[(1S)-2-oxocyclohexyl]oxychromen-2-one is sourced from PubChem (CID 2034735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).