4-propoxy-6H-isochromene-7-carboxylic acid

C13H14O4 — CID 174775020

IUPAC4-propoxy-6H-isochromene-7-carboxylic acid
SMILESCCCOC1=COC=C2C=C(C(=O)O)CC=C21
InChIInChI=1S/C13H14O4/c1-2-5-17-12-8-16-7-10-6-9(13(14)15)3-4-11(10)12/h4,6-8H,2-3,5H2,1H3,(H,14,15)
InChIKeyBXWFMTFPVPKLAH-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.51
Rot. Bonds4

About 4-propoxy-6H-isochromene-7-carboxylic acid

4-propoxy-6H-isochromene-7-carboxylic acid (PubChem CID 174775020) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 4-propoxy-6H-isochromene-7-carboxylic acid.

Molecular Properties

Compound Name4-propoxy-6H-isochromene-7-carboxylic acid
PubChem CID174775020
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name4-propoxy-6H-isochromene-7-carboxylic acid
SMILESCCCOC1=COC=C2C=C(C(=O)O)CC=C21
InChIInChI=1S/C13H14O4/c1-2-5-17-12-8-16-7-10-6-9(13(14)15)3-4-11(10)12/h4,6-8H,2-3,5H2,1H3,(H,14,15)
InChIKeyBXWFMTFPVPKLAH-UHFFFAOYSA-N
XLogP2.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 130427459
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1-[2-(4-propoxyphenoxy)ethyl]piperidine-4-carboxylic acid
CID 119908222
propyl 2H-oxete-3-carboxylate
CID 54467668
4-hexadecoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid
CID 91383665
3-fluoro-5-propoxybenzoic acid
CID 91636267
1-[(4-propoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5233671
5-propoxy-2,3-dihydrofuran
CID 173372616
2,5-dimethyl-3,6-dipropoxyterephthalic acid
CID 58825396
3,5-dibromo-2-propoxybenzoic acid
CID 8707159
6-methyl-2-propoxypyrimidine-4-carboxylic acid
CID 55269382

Frequently Asked Questions

What is the IUPAC name of 4-propoxy-6H-isochromene-7-carboxylic acid?
The IUPAC name of 4-propoxy-6H-isochromene-7-carboxylic acid (CID 174775020) is 4-propoxy-6H-isochromene-7-carboxylic acid.
What is the SMILES notation for 4-propoxy-6H-isochromene-7-carboxylic acid?
The canonical SMILES for 4-propoxy-6H-isochromene-7-carboxylic acid is CCCOC1=COC=C2C=C(C(=O)O)CC=C21.
What is the InChIKey of 4-propoxy-6H-isochromene-7-carboxylic acid?
The InChIKey is BXWFMTFPVPKLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-2-5-17-12-8-16-7-10-6-9(13(14)15)3-4-11(10)12/h4,6-8H,2-3,5H2,1H3,(H,14,15).
What are the key properties of 4-propoxy-6H-isochromene-7-carboxylic acid?
4-propoxy-6H-isochromene-7-carboxylic acid has a molecular weight of 234.25 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propoxy-6H-isochromene-7-carboxylic acid is sourced from PubChem (CID 174775020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).