(2,6-dimethylphenyl) 6-methoxy-2-oxochromene-3-carboxylate

C19H16O5 — CID 19207203

IUPAC(2,6-dimethylphenyl) 6-methoxy-2-oxochromene-3-carboxylate
SMILESCOc1ccc2oc(=O)c(C(=O)Oc3c(C)cccc3C)cc2c1
InChIInChI=1S/C19H16O5/c1-11-5-4-6-12(2)17(11)24-19(21)15-10-13-9-14(22-3)7-8-16(13)23-18(15)20/h4-10H,1-3H3
InChIKeyYMPXRUXXCGJMKF-UHFFFAOYSA-N
MW324.33 g/mol
LogP3.64
Rot. Bonds3

About (2,6-dimethylphenyl) 6-methoxy-2-oxochromene-3-carboxylate

(2,6-dimethylphenyl) 6-methoxy-2-oxochromene-3-carboxylate (PubChem CID 19207203) has the molecular formula C19H16O5 and a molecular weight of 324.33 g/mol. Its IUPAC name is (2,6-dimethylphenyl) 6-methoxy-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) 6-methoxy-2-oxochromene-3-carboxylate
PubChem CID19207203
Molecular FormulaC19H16O5
Molecular Weight324.33 g/mol
Exact Mass324.10
IUPAC Name(2,6-dimethylphenyl) 6-methoxy-2-oxochromene-3-carboxylate
SMILESCOc1ccc2oc(=O)c(C(=O)Oc3c(C)cccc3C)cc2c1
InChIInChI=1S/C19H16O5/c1-11-5-4-6-12(2)17(11)24-19(21)15-10-13-9-14(22-3)7-8-16(13)23-18(15)20/h4-10H,1-3H3
InChIKeyYMPXRUXXCGJMKF-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

(4-methoxycarbonylphenyl) 6-methoxy-2-oxochromene-3-carboxylate
CID 19207230
(2-chlorophenyl) 6-methoxy-2-oxochromene-3-carboxylate
CID 2990698
(2-naphthalen-1-yl-2-oxoethyl) 6-methoxy-2-oxochromene-3-carboxylate
CID 991777
(5,7-dibromoquinolin-8-yl) 7-methoxy-2-oxochromene-3-carboxylate
CID 5262445
N-(2,6-difluorophenyl)-6-methoxy-2-oxochromene-3-carboxamide
CID 4059771
(6-carbamimidoylnaphthalen-2-yl) 6-methoxy-2-oxochromene-3-carboxylate
CID 177371478
(2-methylphenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 123409803
[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-methoxy-2-oxochromene-3-carboxylate
CID 2146264
3-(4-bromobenzoyl)-6-methoxychromen-2-one
CID 141458884
6-methoxy-3-(3-methylpyrazole-1-carbonyl)chromen-2-one
CID 2146209
6-methoxy-N-naphthalen-2-yl-2-oxochromene-3-carboxamide
CID 16645470
2-[(6-methoxy-2-oxochromene-3-carbonyl)-methylamino]benzoic acid
CID 21235325

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) 6-methoxy-2-oxochromene-3-carboxylate?
The IUPAC name of (2,6-dimethylphenyl) 6-methoxy-2-oxochromene-3-carboxylate (CID 19207203) is (2,6-dimethylphenyl) 6-methoxy-2-oxochromene-3-carboxylate.
What is the SMILES notation for (2,6-dimethylphenyl) 6-methoxy-2-oxochromene-3-carboxylate?
The canonical SMILES for (2,6-dimethylphenyl) 6-methoxy-2-oxochromene-3-carboxylate is COc1ccc2oc(=O)c(C(=O)Oc3c(C)cccc3C)cc2c1.
What is the InChIKey of (2,6-dimethylphenyl) 6-methoxy-2-oxochromene-3-carboxylate?
The InChIKey is YMPXRUXXCGJMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O5/c1-11-5-4-6-12(2)17(11)24-19(21)15-10-13-9-14(22-3)7-8-16(13)23-18(15)20/h4-10H,1-3H3.
What are the key properties of (2,6-dimethylphenyl) 6-methoxy-2-oxochromene-3-carboxylate?
(2,6-dimethylphenyl) 6-methoxy-2-oxochromene-3-carboxylate 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 (2,6-dimethylphenyl) 6-methoxy-2-oxochromene-3-carboxylate is sourced from PubChem (CID 19207203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).