(3,4-dimethyl-2-oxochromen-7-yl) 3-methoxybenzoate

C19H16O5 — CID 906943

IUPAC(3,4-dimethyl-2-oxochromen-7-yl) 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc3c(C)c(C)c(=O)oc3c2)c1
InChIInChI=1S/C19H16O5/c1-11-12(2)18(20)24-17-10-15(7-8-16(11)17)23-19(21)13-5-4-6-14(9-13)22-3/h4-10H,1-3H3
InChIKeyGXBXGGUDSAZZJE-UHFFFAOYSA-N
MW324.33 g/mol
LogP3.64
Rot. Bonds3

About (3,4-dimethyl-2-oxochromen-7-yl) 3-methoxybenzoate

(3,4-dimethyl-2-oxochromen-7-yl) 3-methoxybenzoate (PubChem CID 906943) has the molecular formula C19H16O5 and a molecular weight of 324.33 g/mol. Its IUPAC name is (3,4-dimethyl-2-oxochromen-7-yl) 3-methoxybenzoate.

Molecular Properties

Compound Name(3,4-dimethyl-2-oxochromen-7-yl) 3-methoxybenzoate
PubChem CID906943
Molecular FormulaC19H16O5
Molecular Weight324.33 g/mol
Exact Mass324.10
IUPAC Name(3,4-dimethyl-2-oxochromen-7-yl) 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc3c(C)c(C)c(=O)oc3c2)c1
InChIInChI=1S/C19H16O5/c1-11-12(2)18(20)24-17-10-15(7-8-16(11)17)23-19(21)13-5-4-6-14(9-13)22-3/h4-10H,1-3H3
InChIKeyGXBXGGUDSAZZJE-UHFFFAOYSA-N
XLogP3.64
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl] 3-methoxybenzoate
CID 44963593
(3,4,8-trimethyl-2-oxochromen-7-yl) 3-methoxybenzoate
CID 906880
(3,4-dimethyl-2-oxochromen-7-yl) 4-chlorobenzoate
CID 2979976
(2-oxochromen-7-yl) 3-methoxybenzoate
CID 906993
(3-benzyl-4-methyl-2-oxochromen-7-yl) benzoate
CID 1325092
3-ethyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylchromen-2-one
CID 1307332
[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl] 3-methoxybenzoate
CID 2044468
[3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl] 4-chlorobenzoate
CID 44963557
[4-[4-(3-methoxybenzoyl)oxyphenyl]sulfonylphenyl] 3-methoxybenzoate
CID 988900
(4-cyanophenyl) 3-methoxybenzoate
CID 532539
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 3-methoxybenzoate
CID 19185467
[3-(3-aminobenzoyl)oxy-4-(7-methoxy-4-oxochromen-2-yl)phenyl] 3-aminobenzoate
CID 139992886

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethyl-2-oxochromen-7-yl) 3-methoxybenzoate?
The IUPAC name of (3,4-dimethyl-2-oxochromen-7-yl) 3-methoxybenzoate (CID 906943) is (3,4-dimethyl-2-oxochromen-7-yl) 3-methoxybenzoate.
What is the SMILES notation for (3,4-dimethyl-2-oxochromen-7-yl) 3-methoxybenzoate?
The canonical SMILES for (3,4-dimethyl-2-oxochromen-7-yl) 3-methoxybenzoate is COc1cccc(C(=O)Oc2ccc3c(C)c(C)c(=O)oc3c2)c1.
What is the InChIKey of (3,4-dimethyl-2-oxochromen-7-yl) 3-methoxybenzoate?
The InChIKey is GXBXGGUDSAZZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O5/c1-11-12(2)18(20)24-17-10-15(7-8-16(11)17)23-19(21)13-5-4-6-14(9-13)22-3/h4-10H,1-3H3.
What are the key properties of (3,4-dimethyl-2-oxochromen-7-yl) 3-methoxybenzoate?
(3,4-dimethyl-2-oxochromen-7-yl) 3-methoxybenzoate has a molecular weight of 324.33 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethyl-2-oxochromen-7-yl) 3-methoxybenzoate is sourced from PubChem (CID 906943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).