8-acetyl-3-(3,4-dihydropyridin-3-ylmethoxy)-2-methoxybenzo[c]chromen-6-one

C22H19NO5 — CID 89367452

IUPAC8-acetyl-3-(3,4-dihydropyridin-3-ylmethoxy)-2-methoxybenzo[c]chromen-6-one
SMILESCOc1cc2c(cc1OCC1C=NC=CC1)oc(=O)c1cc(C(C)=O)ccc12
InChIInChI=1S/C22H19NO5/c1-13(24)15-5-6-16-17-9-20(26-2)21(27-12-14-4-3-7-23-11-14)10-19(17)28-22(25)18(16)8-15/h3,5-11,14H,4,12H2,1-2H3
InChIKeyXEGPMGDTKYODLR-UHFFFAOYSA-N
MW377.40 g/mol
LogP4.14
Rot. Bonds5

About 8-acetyl-3-(3,4-dihydropyridin-3-ylmethoxy)-2-methoxybenzo[c]chromen-6-one

8-acetyl-3-(3,4-dihydropyridin-3-ylmethoxy)-2-methoxybenzo[c]chromen-6-one (PubChem CID 89367452) has the molecular formula C22H19NO5 and a molecular weight of 377.40 g/mol. Its IUPAC name is 8-acetyl-3-(3,4-dihydropyridin-3-ylmethoxy)-2-methoxybenzo[c]chromen-6-one.

Molecular Properties

Compound Name8-acetyl-3-(3,4-dihydropyridin-3-ylmethoxy)-2-methoxybenzo[c]chromen-6-one
PubChem CID89367452
Molecular FormulaC22H19NO5
Molecular Weight377.40 g/mol
Exact Mass377.13
IUPAC Name8-acetyl-3-(3,4-dihydropyridin-3-ylmethoxy)-2-methoxybenzo[c]chromen-6-one
SMILESCOc1cc2c(cc1OCC1C=NC=CC1)oc(=O)c1cc(C(C)=O)ccc12
InChIInChI=1S/C22H19NO5/c1-13(24)15-5-6-16-17-9-20(26-2)21(27-12-14-4-3-7-23-11-14)10-19(17)28-22(25)18(16)8-15/h3,5-11,14H,4,12H2,1-2H3
InChIKeyXEGPMGDTKYODLR-UHFFFAOYSA-N
XLogP4.14
TPSA78.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

8-acetyl-3-[(4-fluorophenyl)methoxy]-2-methoxybenzo[c]chromen-6-one
CID 11999750
8-acetyl-3-methoxy-2-methylbenzo[c]chromen-6-one
CID 20596096
3-ethoxy-2-methoxy-8-propan-2-ylbenzo[c]chromen-6-one
CID 130455889
8-(2-hydroxyethyl)-2-methoxy-3-[(4-methoxyphenyl)methoxy]benzo[c]chromen-6-one
CID 66645164
3-[(4-benzoylphenyl)methoxy]-8-(4-hydroxybutan-2-yl)-2-methoxybenzo[c]chromen-6-one
CID 154040845
[4-[(8-acetyl-3-hydroxy-2-methoxy-6-oxobenzo[c]chromen-4-yl)methyl]phenyl] acetate
CID 11999398
8-(1-hydroxyethyl)-2-methoxy-3-[(4-methylphenyl)methoxy]benzo[c]chromen-6-one
CID 11999627
3-hydroxy-2-methoxy-8-propan-2-ylbenzo[c]chromen-6-one
CID 11999160
1-[4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-methoxyphenyl]ethanone
CID 116521891
3-[(3,5-dimethoxyphenyl)methoxy]-8-(2-hydroxybutan-2-yl)-2-methoxybenzo[c]chromen-6-one
CID 53374452
3-(3,3-dimethyl-2-oxobutoxy)-8-methoxybenzo[c]chromen-6-one
CID 1332673
1-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)ethanone
CID 170226916

Frequently Asked Questions

What is the IUPAC name of 8-acetyl-3-(3,4-dihydropyridin-3-ylmethoxy)-2-methoxybenzo[c]chromen-6-one?
The IUPAC name of 8-acetyl-3-(3,4-dihydropyridin-3-ylmethoxy)-2-methoxybenzo[c]chromen-6-one (CID 89367452) is 8-acetyl-3-(3,4-dihydropyridin-3-ylmethoxy)-2-methoxybenzo[c]chromen-6-one.
What is the SMILES notation for 8-acetyl-3-(3,4-dihydropyridin-3-ylmethoxy)-2-methoxybenzo[c]chromen-6-one?
The canonical SMILES for 8-acetyl-3-(3,4-dihydropyridin-3-ylmethoxy)-2-methoxybenzo[c]chromen-6-one is COc1cc2c(cc1OCC1C=NC=CC1)oc(=O)c1cc(C(C)=O)ccc12.
What is the InChIKey of 8-acetyl-3-(3,4-dihydropyridin-3-ylmethoxy)-2-methoxybenzo[c]chromen-6-one?
The InChIKey is XEGPMGDTKYODLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO5/c1-13(24)15-5-6-16-17-9-20(26-2)21(27-12-14-4-3-7-23-11-14)10-19(17)28-22(25)18(16)8-15/h3,5-11,14H,4,12H2,1-2H3.
What are the key properties of 8-acetyl-3-(3,4-dihydropyridin-3-ylmethoxy)-2-methoxybenzo[c]chromen-6-one?
8-acetyl-3-(3,4-dihydropyridin-3-ylmethoxy)-2-methoxybenzo[c]chromen-6-one has a molecular weight of 377.40 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-3-(3,4-dihydropyridin-3-ylmethoxy)-2-methoxybenzo[c]chromen-6-one is sourced from PubChem (CID 89367452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).