8-methoxy-4-methyl-3-phenacyloxybenzo[c]chromen-6-one

C23H18O5 — CID 2185542

IUPAC8-methoxy-4-methyl-3-phenacyloxybenzo[c]chromen-6-one
SMILESCOc1ccc2c(c1)c(=O)oc1c(C)c(OCC(=O)c3ccccc3)ccc12
InChIInChI=1S/C23H18O5/c1-14-21(27-13-20(24)15-6-4-3-5-7-15)11-10-18-17-9-8-16(26-2)12-19(17)23(25)28-22(14)18/h3-12H,13H2,1-2H3
InChIKeyQZJFHNFVMDZENU-UHFFFAOYSA-N
MW374.39 g/mol
LogP4.52
Rot. Bonds5

About 8-methoxy-4-methyl-3-phenacyloxybenzo[c]chromen-6-one

8-methoxy-4-methyl-3-phenacyloxybenzo[c]chromen-6-one (PubChem CID 2185542) has the molecular formula C23H18O5 and a molecular weight of 374.39 g/mol. Its IUPAC name is 8-methoxy-4-methyl-3-phenacyloxybenzo[c]chromen-6-one.

Molecular Properties

Compound Name8-methoxy-4-methyl-3-phenacyloxybenzo[c]chromen-6-one
PubChem CID2185542
Molecular FormulaC23H18O5
Molecular Weight374.39 g/mol
Exact Mass374.12
IUPAC Name8-methoxy-4-methyl-3-phenacyloxybenzo[c]chromen-6-one
SMILESCOc1ccc2c(c1)c(=O)oc1c(C)c(OCC(=O)c3ccccc3)ccc12
InChIInChI=1S/C23H18O5/c1-14-21(27-13-20(24)15-6-4-3-5-7-15)11-10-18-17-9-8-16(26-2)12-19(17)23(25)28-22(14)18/h3-12H,13H2,1-2H3
InChIKeyQZJFHNFVMDZENU-UHFFFAOYSA-N
XLogP4.52
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'coumarin_A(2)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

8-methoxy-3-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylbenzo[c]chromen-6-one
CID 1322249
7-[2-(4-methoxyphenyl)-2-oxoethoxy]-3,4,8-trimethylchromen-2-one
CID 983934
N-(2,6-dimethylphenyl)-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetamide
CID 1305633
3-benzyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4,8-dimethylchromen-2-one
CID 1306509
(2S)-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoic acid
CID 704611
3-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methyl-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 1299986
(2S)-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxy-2-phenylacetic acid
CID 1188203
2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetate
CID 5140703
2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetamide;hydrate
CID 51059911
2-(6-methoxy-2-methylquinolin-4-yl)oxy-1-phenylethanone
CID 162664426
3-(2-chloroprop-2-enoxy)-4-methylbenzo[c]chromen-6-one
CID 2062930
7-[2-(4-bromophenyl)-2-oxoethoxy]-8-methyl-4-phenylchromen-2-one
CID 4914745

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-4-methyl-3-phenacyloxybenzo[c]chromen-6-one?
The IUPAC name of 8-methoxy-4-methyl-3-phenacyloxybenzo[c]chromen-6-one (CID 2185542) is 8-methoxy-4-methyl-3-phenacyloxybenzo[c]chromen-6-one.
What is the SMILES notation for 8-methoxy-4-methyl-3-phenacyloxybenzo[c]chromen-6-one?
The canonical SMILES for 8-methoxy-4-methyl-3-phenacyloxybenzo[c]chromen-6-one is COc1ccc2c(c1)c(=O)oc1c(C)c(OCC(=O)c3ccccc3)ccc12.
What is the InChIKey of 8-methoxy-4-methyl-3-phenacyloxybenzo[c]chromen-6-one?
The InChIKey is QZJFHNFVMDZENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O5/c1-14-21(27-13-20(24)15-6-4-3-5-7-15)11-10-18-17-9-8-16(26-2)12-19(17)23(25)28-22(14)18/h3-12H,13H2,1-2H3.
What are the key properties of 8-methoxy-4-methyl-3-phenacyloxybenzo[c]chromen-6-one?
8-methoxy-4-methyl-3-phenacyloxybenzo[c]chromen-6-one has a molecular weight of 374.39 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-4-methyl-3-phenacyloxybenzo[c]chromen-6-one is sourced from PubChem (CID 2185542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).