(3,4,8-trimethyl-2-oxochromen-7-yl) 3-methoxybenzoate

C20H18O5 — CID 906880

IUPAC(3,4,8-trimethyl-2-oxochromen-7-yl) 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc3c(C)c(C)c(=O)oc3c2C)c1
InChIInChI=1S/C20H18O5/c1-11-12(2)19(21)25-18-13(3)17(9-8-16(11)18)24-20(22)14-6-5-7-15(10-14)23-4/h5-10H,1-4H3
InChIKeyLNZJMUHNARCMOS-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.95
Rot. Bonds3

About (3,4,8-trimethyl-2-oxochromen-7-yl) 3-methoxybenzoate

(3,4,8-trimethyl-2-oxochromen-7-yl) 3-methoxybenzoate (PubChem CID 906880) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is (3,4,8-trimethyl-2-oxochromen-7-yl) 3-methoxybenzoate.

Molecular Properties

Compound Name(3,4,8-trimethyl-2-oxochromen-7-yl) 3-methoxybenzoate
PubChem CID906880
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name(3,4,8-trimethyl-2-oxochromen-7-yl) 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc3c(C)c(C)c(=O)oc3c2C)c1
InChIInChI=1S/C20H18O5/c1-11-12(2)19(21)25-18-13(3)17(9-8-16(11)18)24-20(22)14-6-5-7-15(10-14)23-4/h5-10H,1-4H3
InChIKeyLNZJMUHNARCMOS-UHFFFAOYSA-N
XLogP3.95
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.95
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

(3,4-dimethyl-2-oxochromen-7-yl) 3-methoxybenzoate
CID 906943
8-methoxy-3-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylbenzo[c]chromen-6-one
CID 1322249
3-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methyl-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 1299986
[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl] 3-methoxybenzoate
CID 44963593
3-benzyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4,8-dimethylchromen-2-one
CID 1306509
(4,8-dimethyl-2-oxochromen-7-yl) 3-cyanobenzoate
CID 7917008
7-[2-(4-methoxyphenyl)-2-oxoethoxy]-3,4,8-trimethylchromen-2-one
CID 983934
(4-acetyl-2-methoxyphenyl) 3-methoxybenzoate
CID 8868766
(8-methyl-4-oxo-2-phenylchromen-7-yl) benzoate
CID 71602857
8-methoxy-4-methyl-3-phenacyloxybenzo[c]chromen-6-one
CID 2185542
(2-ethoxyphenyl) 3-methoxybenzoate
CID 19184767
(2-acetyl-4-chlorophenyl) 3-methoxybenzoate
CID 13190809

Frequently Asked Questions

What is the IUPAC name of (3,4,8-trimethyl-2-oxochromen-7-yl) 3-methoxybenzoate?
The IUPAC name of (3,4,8-trimethyl-2-oxochromen-7-yl) 3-methoxybenzoate (CID 906880) is (3,4,8-trimethyl-2-oxochromen-7-yl) 3-methoxybenzoate.
What is the SMILES notation for (3,4,8-trimethyl-2-oxochromen-7-yl) 3-methoxybenzoate?
The canonical SMILES for (3,4,8-trimethyl-2-oxochromen-7-yl) 3-methoxybenzoate is COc1cccc(C(=O)Oc2ccc3c(C)c(C)c(=O)oc3c2C)c1.
What is the InChIKey of (3,4,8-trimethyl-2-oxochromen-7-yl) 3-methoxybenzoate?
The InChIKey is LNZJMUHNARCMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5/c1-11-12(2)19(21)25-18-13(3)17(9-8-16(11)18)24-20(22)14-6-5-7-15(10-14)23-4/h5-10H,1-4H3.
What are the key properties of (3,4,8-trimethyl-2-oxochromen-7-yl) 3-methoxybenzoate?
(3,4,8-trimethyl-2-oxochromen-7-yl) 3-methoxybenzoate has a molecular weight of 338.36 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,8-trimethyl-2-oxochromen-7-yl) 3-methoxybenzoate is sourced from PubChem (CID 906880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).