6-chloro-7-(2,4-dimethylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylic acid

C18H17ClO4 — CID 143919001

IUPAC6-chloro-7-(2,4-dimethylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESCc1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)c(C)c1
InChIInChI=1S/C18H17ClO4/c1-10-3-4-15(11(2)7-10)23-17-9-16-13(8-14(17)19)12(18(20)21)5-6-22-16/h3-4,7-9,12H,5-6H2,1-2H3,(H,20,21)
InChIKeyQZXSQHCXEBBXEF-UHFFFAOYSA-N
MW332.78 g/mol
LogP4.70
Rot. Bonds3

About 6-chloro-7-(2,4-dimethylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylic acid

6-chloro-7-(2,4-dimethylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 143919001) has the molecular formula C18H17ClO4 and a molecular weight of 332.78 g/mol. Its IUPAC name is 6-chloro-7-(2,4-dimethylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-(2,4-dimethylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylic acid
PubChem CID143919001
Molecular FormulaC18H17ClO4
Molecular Weight332.78 g/mol
Exact Mass332.08
IUPAC Name6-chloro-7-(2,4-dimethylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESCc1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)c(C)c1
InChIInChI=1S/C18H17ClO4/c1-10-3-4-15(11(2)7-10)23-17-9-16-13(8-14(17)19)12(18(20)21)5-6-22-16/h3-4,7-9,12H,5-6H2,1-2H3,(H,20,21)
InChIKeyQZXSQHCXEBBXEF-UHFFFAOYSA-N
XLogP4.70
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.78
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-methylphenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44601356
6-chloro-7-[4-[2-(4-methylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44599100
6-chloro-7-[4-[4-(2,4-dichlorophenyl)butanoyl]-3-methylphenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 58244434
6-chloro-7-[4-[4-(2,6-dichloro-4-methoxyphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 58244450
[6-chloro-7-(4-methylphenoxy)-3,4-dihydro-2H-chromen-4-yl]methanol
CID 126710140
6-chloro-7-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44600871
6-chloro-7-[4-[4-(2-chloro-4,6-dimethoxyphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 58244402
6-chloro-7-[4-[[1-methoxy-2-(4-methoxyphenyl)ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67080224
6-chloro-7-[4-(2-phenylethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44599261
6-chloro-7-[4-[(4-chlorophenyl)-(2-fluoroethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 87261003
6-chloro-7-[4-[4-(4-chloro-2-fluorophenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 58244609
6-chloro-7-[4-[(6-methoxyquinolin-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67287733

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(2,4-dimethylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylic acid?
The IUPAC name of 6-chloro-7-(2,4-dimethylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 143919001) is 6-chloro-7-(2,4-dimethylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylic acid.
What is the SMILES notation for 6-chloro-7-(2,4-dimethylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylic acid?
The canonical SMILES for 6-chloro-7-(2,4-dimethylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylic acid is Cc1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)c(C)c1.
What is the InChIKey of 6-chloro-7-(2,4-dimethylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylic acid?
The InChIKey is QZXSQHCXEBBXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO4/c1-10-3-4-15(11(2)7-10)23-17-9-16-13(8-14(17)19)12(18(20)21)5-6-22-16/h3-4,7-9,12H,5-6H2,1-2H3,(H,20,21).
What are the key properties of 6-chloro-7-(2,4-dimethylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylic acid?
6-chloro-7-(2,4-dimethylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 332.78 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(2,4-dimethylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 143919001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).