3-benzyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4,8-dimethylchromen-2-one

C27H24O5 — CID 1306509

IUPAC3-benzyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4,8-dimethylchromen-2-one
SMILESCOc1cccc(C(=O)COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2C)c1
InChIInChI=1S/C27H24O5/c1-17-22-12-13-25(31-16-24(28)20-10-7-11-21(15-20)30-3)18(2)26(22)32-27(29)23(17)14-19-8-5-4-6-9-19/h4-13,15H,14,16H2,1-3H3
InChIKeyZUWIGMJXQYBOCG-UHFFFAOYSA-N
MW428.48 g/mol
LogP5.27
Rot. Bonds7

About 3-benzyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4,8-dimethylchromen-2-one

3-benzyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4,8-dimethylchromen-2-one (PubChem CID 1306509) has the molecular formula C27H24O5 and a molecular weight of 428.48 g/mol. Its IUPAC name is 3-benzyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4,8-dimethylchromen-2-one.

Molecular Properties

Compound Name3-benzyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4,8-dimethylchromen-2-one
PubChem CID1306509
Molecular FormulaC27H24O5
Molecular Weight428.48 g/mol
Exact Mass428.16
IUPAC Name3-benzyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4,8-dimethylchromen-2-one
SMILESCOc1cccc(C(=O)COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2C)c1
InChIInChI=1S/C27H24O5/c1-17-22-12-13-25(31-16-24(28)20-10-7-11-21(15-20)30-3)18(2)26(22)32-27(29)23(17)14-19-8-5-4-6-9-19/h4-13,15H,14,16H2,1-3H3
InChIKeyZUWIGMJXQYBOCG-UHFFFAOYSA-N
XLogP5.27
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.48
LogP ≤ 55.27
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

8-methoxy-3-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylbenzo[c]chromen-6-one
CID 1322249
8-methoxy-4-methyl-3-phenacyloxybenzo[c]chromen-6-one
CID 2185542
3-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methyl-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 1299986
7-[2-(4-methoxyphenyl)-2-oxoethoxy]-3,4,8-trimethylchromen-2-one
CID 983934
3-ethyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylchromen-2-one
CID 1307332
2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)acetamide
CID 4900576
3-benzyl-4,8-dimethyl-7-pentoxychromen-2-one
CID 22310303
2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(4-cyanophenyl)acetamide
CID 2351725
3-benzyl-7-[2-(4-chlorophenyl)-2-hydroxyiminoethoxy]-4,8-dimethylchromen-2-one
CID 3754438
3-amino-2-[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-1H-pyrazol-5-one
CID 155814790
2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(oxolan-2-ylmethyl)acetamide
CID 4972948
(3,4,8-trimethyl-2-oxochromen-7-yl) 3-methoxybenzoate
CID 906880

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4,8-dimethylchromen-2-one?
The IUPAC name of 3-benzyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4,8-dimethylchromen-2-one (CID 1306509) is 3-benzyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4,8-dimethylchromen-2-one.
What is the SMILES notation for 3-benzyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4,8-dimethylchromen-2-one?
The canonical SMILES for 3-benzyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4,8-dimethylchromen-2-one is COc1cccc(C(=O)COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2C)c1.
What is the InChIKey of 3-benzyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4,8-dimethylchromen-2-one?
The InChIKey is ZUWIGMJXQYBOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O5/c1-17-22-12-13-25(31-16-24(28)20-10-7-11-21(15-20)30-3)18(2)26(22)32-27(29)23(17)14-19-8-5-4-6-9-19/h4-13,15H,14,16H2,1-3H3.
What are the key properties of 3-benzyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4,8-dimethylchromen-2-one?
3-benzyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4,8-dimethylchromen-2-one has a molecular weight of 428.48 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4,8-dimethylchromen-2-one is sourced from PubChem (CID 1306509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).