7-[(3,4-dichlorophenyl)methoxy]-2-oxochromene-3-carboxylic acid

C17H10Cl2O5 — CID 56642786

IUPAC7-[(3,4-dichlorophenyl)methoxy]-2-oxochromene-3-carboxylic acid
SMILESO=C(O)c1cc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2oc1=O
InChIInChI=1S/C17H10Cl2O5/c18-13-4-1-9(5-14(13)19)8-23-11-3-2-10-6-12(16(20)21)17(22)24-15(10)7-11/h1-7H,8H2,(H,20,21)
InChIKeyNTPJRNLYPBHFEA-UHFFFAOYSA-N
MW365.17 g/mol
LogP4.38
Rot. Bonds4

About 7-[(3,4-dichlorophenyl)methoxy]-2-oxochromene-3-carboxylic acid

7-[(3,4-dichlorophenyl)methoxy]-2-oxochromene-3-carboxylic acid (PubChem CID 56642786) has the molecular formula C17H10Cl2O5 and a molecular weight of 365.17 g/mol. Its IUPAC name is 7-[(3,4-dichlorophenyl)methoxy]-2-oxochromene-3-carboxylic acid.

Molecular Properties

Compound Name7-[(3,4-dichlorophenyl)methoxy]-2-oxochromene-3-carboxylic acid
PubChem CID56642786
Molecular FormulaC17H10Cl2O5
Molecular Weight365.17 g/mol
Exact Mass363.99
IUPAC Name7-[(3,4-dichlorophenyl)methoxy]-2-oxochromene-3-carboxylic acid
SMILESO=C(O)c1cc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2oc1=O
InChIInChI=1S/C17H10Cl2O5/c18-13-4-1-9(5-14(13)19)8-23-11-3-2-10-6-12(16(20)21)17(22)24-15(10)7-11/h1-7H,8H2,(H,20,21)
InChIKeyNTPJRNLYPBHFEA-UHFFFAOYSA-N
XLogP4.38
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.17
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(3,4-dichlorophenyl)methoxy]-2-oxochromene-3-carboxylic acid?
The IUPAC name of 7-[(3,4-dichlorophenyl)methoxy]-2-oxochromene-3-carboxylic acid (CID 56642786) is 7-[(3,4-dichlorophenyl)methoxy]-2-oxochromene-3-carboxylic acid.
What is the SMILES notation for 7-[(3,4-dichlorophenyl)methoxy]-2-oxochromene-3-carboxylic acid?
The canonical SMILES for 7-[(3,4-dichlorophenyl)methoxy]-2-oxochromene-3-carboxylic acid is O=C(O)c1cc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2oc1=O.
What is the InChIKey of 7-[(3,4-dichlorophenyl)methoxy]-2-oxochromene-3-carboxylic acid?
The InChIKey is NTPJRNLYPBHFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2O5/c18-13-4-1-9(5-14(13)19)8-23-11-3-2-10-6-12(16(20)21)17(22)24-15(10)7-11/h1-7H,8H2,(H,20,21).
What are the key properties of 7-[(3,4-dichlorophenyl)methoxy]-2-oxochromene-3-carboxylic acid?
7-[(3,4-dichlorophenyl)methoxy]-2-oxochromene-3-carboxylic acid has a molecular weight of 365.17 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,4-dichlorophenyl)methoxy]-2-oxochromene-3-carboxylic acid is sourced from PubChem (CID 56642786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).