5,6-dimethyl-2-oxo-7-phenylmethoxychromene-3-carboxylic acid

C19H16O5 — CID 121297954

IUPAC5,6-dimethyl-2-oxo-7-phenylmethoxychromene-3-carboxylic acid
SMILESCc1c(OCc2ccccc2)cc2oc(=O)c(C(=O)O)cc2c1C
InChIInChI=1S/C19H16O5/c1-11-12(2)16(23-10-13-6-4-3-5-7-13)9-17-14(11)8-15(18(20)21)19(22)24-17/h3-9H,10H2,1-2H3,(H,20,21)
InChIKeyAHUNEBDHCZLVMY-UHFFFAOYSA-N
MW324.33 g/mol
LogP3.69
Rot. Bonds4

About 5,6-dimethyl-2-oxo-7-phenylmethoxychromene-3-carboxylic acid

5,6-dimethyl-2-oxo-7-phenylmethoxychromene-3-carboxylic acid (PubChem CID 121297954) has the molecular formula C19H16O5 and a molecular weight of 324.33 g/mol. Its IUPAC name is 5,6-dimethyl-2-oxo-7-phenylmethoxychromene-3-carboxylic acid.

Molecular Properties

Compound Name5,6-dimethyl-2-oxo-7-phenylmethoxychromene-3-carboxylic acid
PubChem CID121297954
Molecular FormulaC19H16O5
Molecular Weight324.33 g/mol
Exact Mass324.10
IUPAC Name5,6-dimethyl-2-oxo-7-phenylmethoxychromene-3-carboxylic acid
SMILESCc1c(OCc2ccccc2)cc2oc(=O)c(C(=O)O)cc2c1C
InChIInChI=1S/C19H16O5/c1-11-12(2)16(23-10-13-6-4-3-5-7-13)9-17-14(11)8-15(18(20)21)19(22)24-17/h3-9H,10H2,1-2H3,(H,20,21)
InChIKeyAHUNEBDHCZLVMY-UHFFFAOYSA-N
XLogP3.69
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethyl-6,7-bis(phenylmethoxy)chromen-2-one
CID 10810185
7-hydroxy-3,4-dimethyl-6-phenylmethoxychromen-2-one
CID 10685346
3-hydroxy-2-methyl-4,5-bis(phenylmethoxy)benzoic acid
CID 175815077
ethyl 6-chloro-2-oxo-7-phenylmethoxychromene-3-carboxylate
CID 46838320
3-fluoro-4-methyl-5-phenylmethoxybenzoic acid
CID 67217575
3-methyl-2-[(3-methyl-1-benzofuran-2-yl)amino]-6-phenylmethoxybenzoic acid
CID 175228220
4-[(3-benzyl-4-methyl-2-oxochromen-7-yl)oxymethyl]benzoic acid
CID 978403
4-ethoxycarbonyl-2,5-bis(phenylmethoxy)benzoic acid
CID 156760748
4-methoxy-2-methyl-3-phenylmethoxybenzoic acid
CID 141015234
2-fluoro-5-methyl-4-phenylmethoxybenzoic acid
CID 163198021
2-bromo-5-methyl-4-phenylmethoxybenzoic acid
CID 151110927
7,9-dimethoxy-2,3-bis(phenylmethoxy)benzo[c]chromen-6-one
CID 102527760

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-oxo-7-phenylmethoxychromene-3-carboxylic acid?
The IUPAC name of 5,6-dimethyl-2-oxo-7-phenylmethoxychromene-3-carboxylic acid (CID 121297954) is 5,6-dimethyl-2-oxo-7-phenylmethoxychromene-3-carboxylic acid.
What is the SMILES notation for 5,6-dimethyl-2-oxo-7-phenylmethoxychromene-3-carboxylic acid?
The canonical SMILES for 5,6-dimethyl-2-oxo-7-phenylmethoxychromene-3-carboxylic acid is Cc1c(OCc2ccccc2)cc2oc(=O)c(C(=O)O)cc2c1C.
What is the InChIKey of 5,6-dimethyl-2-oxo-7-phenylmethoxychromene-3-carboxylic acid?
The InChIKey is AHUNEBDHCZLVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O5/c1-11-12(2)16(23-10-13-6-4-3-5-7-13)9-17-14(11)8-15(18(20)21)19(22)24-17/h3-9H,10H2,1-2H3,(H,20,21).
What are the key properties of 5,6-dimethyl-2-oxo-7-phenylmethoxychromene-3-carboxylic acid?
5,6-dimethyl-2-oxo-7-phenylmethoxychromene-3-carboxylic acid has a molecular weight of 324.33 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-oxo-7-phenylmethoxychromene-3-carboxylic acid is sourced from PubChem (CID 121297954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).