5-[(2-chlorophenyl)methoxy]-2,2-dimethyl-3,4-dihydrochromene-7-carboxylic acid

C19H19ClO4 — CID 67482733

IUPAC5-[(2-chlorophenyl)methoxy]-2,2-dimethyl-3,4-dihydrochromene-7-carboxylic acid
SMILESCC1(C)CCc2c(OCc3ccccc3Cl)cc(C(=O)O)cc2O1
InChIInChI=1S/C19H19ClO4/c1-19(2)8-7-14-16(9-13(18(21)22)10-17(14)24-19)23-11-12-5-3-4-6-15(12)20/h3-6,9-10H,7-8,11H2,1-2H3,(H,21,22)
InChIKeyNSBSQTPLLYERLE-UHFFFAOYSA-N
MW346.81 g/mol
LogP4.72
Rot. Bonds4

About 5-[(2-chlorophenyl)methoxy]-2,2-dimethyl-3,4-dihydrochromene-7-carboxylic acid

5-[(2-chlorophenyl)methoxy]-2,2-dimethyl-3,4-dihydrochromene-7-carboxylic acid (PubChem CID 67482733) has the molecular formula C19H19ClO4 and a molecular weight of 346.81 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methoxy]-2,2-dimethyl-3,4-dihydrochromene-7-carboxylic acid.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methoxy]-2,2-dimethyl-3,4-dihydrochromene-7-carboxylic acid
PubChem CID67482733
Molecular FormulaC19H19ClO4
Molecular Weight346.81 g/mol
Exact Mass346.10
IUPAC Name5-[(2-chlorophenyl)methoxy]-2,2-dimethyl-3,4-dihydrochromene-7-carboxylic acid
SMILESCC1(C)CCc2c(OCc3ccccc3Cl)cc(C(=O)O)cc2O1
InChIInChI=1S/C19H19ClO4/c1-19(2)8-7-14-16(9-13(18(21)22)10-17(14)24-19)23-11-12-5-3-4-6-15(12)20/h3-6,9-10H,7-8,11H2,1-2H3,(H,21,22)
InChIKeyNSBSQTPLLYERLE-UHFFFAOYSA-N
XLogP4.72
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-chlorophenyl)methoxy]-3-ethoxybenzoic acid
CID 4769645
methyl 6-[(2,2-dimethyl-5-phenylmethoxy-3,4-dihydrochromene-7-carbonyl)amino]pyridine-3-carboxylate
CID 143566090
3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzoic acid
CID 8707086
6-[bis[2-[(2-chlorophenyl)methoxy]benzoyl]amino]pyridine-3-carboxylic acid
CID 67166963
2-[(2-chlorophenyl)methoxy]-6-methoxybenzoic acid
CID 170873582
3,5-dichloro-4-[(2-methylphenyl)methoxy]benzoic acid
CID 45400355
2-amino-5-[(2-chlorophenyl)methoxy]-4-methoxybenzoic acid
CID 43380062
2,2-dimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3H-1-benzofuran-6-carboxylic acid
CID 67482810
1-[4-[(2-chlorophenyl)methoxy]-3-hydroxyphenyl]ethanone
CID 10850109
4-[(2-chlorophenyl)methoxy]-3-methoxy-N,N-dimethylbenzamide
CID 7780134
[2-[(2-chlorophenyl)methoxy]phenyl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 27660944
4-[(2-chlorophenyl)methoxy]-3-ethoxybenzoyl chloride
CID 46779765

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methoxy]-2,2-dimethyl-3,4-dihydrochromene-7-carboxylic acid?
The IUPAC name of 5-[(2-chlorophenyl)methoxy]-2,2-dimethyl-3,4-dihydrochromene-7-carboxylic acid (CID 67482733) is 5-[(2-chlorophenyl)methoxy]-2,2-dimethyl-3,4-dihydrochromene-7-carboxylic acid.
What is the SMILES notation for 5-[(2-chlorophenyl)methoxy]-2,2-dimethyl-3,4-dihydrochromene-7-carboxylic acid?
The canonical SMILES for 5-[(2-chlorophenyl)methoxy]-2,2-dimethyl-3,4-dihydrochromene-7-carboxylic acid is CC1(C)CCc2c(OCc3ccccc3Cl)cc(C(=O)O)cc2O1.
What is the InChIKey of 5-[(2-chlorophenyl)methoxy]-2,2-dimethyl-3,4-dihydrochromene-7-carboxylic acid?
The InChIKey is NSBSQTPLLYERLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClO4/c1-19(2)8-7-14-16(9-13(18(21)22)10-17(14)24-19)23-11-12-5-3-4-6-15(12)20/h3-6,9-10H,7-8,11H2,1-2H3,(H,21,22).
What are the key properties of 5-[(2-chlorophenyl)methoxy]-2,2-dimethyl-3,4-dihydrochromene-7-carboxylic acid?
5-[(2-chlorophenyl)methoxy]-2,2-dimethyl-3,4-dihydrochromene-7-carboxylic acid has a molecular weight of 346.81 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methoxy]-2,2-dimethyl-3,4-dihydrochromene-7-carboxylic acid is sourced from PubChem (CID 67482733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).