2-[4-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-methylphenoxy]acetic acid

C19H19NO5 — CID 119994967

IUPAC2-[4-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-methylphenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)ccc1NC(=O)C1OCCc2ccccc21
InChIInChI=1S/C19H19NO5/c1-12-10-14(25-11-17(21)22)6-7-16(12)20-19(23)18-15-5-3-2-4-13(15)8-9-24-18/h2-7,10,18H,8-9,11H2,1H3,(H,20,23)(H,21,22)
InChIKeyPJRPYYATTHMGIM-UHFFFAOYSA-N
MW341.36 g/mol
LogP2.71
Rot. Bonds5

About 2-[4-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-methylphenoxy]acetic acid

2-[4-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-methylphenoxy]acetic acid (PubChem CID 119994967) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is 2-[4-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-methylphenoxy]acetic acid
PubChem CID119994967
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name2-[4-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-methylphenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)ccc1NC(=O)C1OCCc2ccccc21
InChIInChI=1S/C19H19NO5/c1-12-10-14(25-11-17(21)22)6-7-16(12)20-19(23)18-15-5-3-2-4-13(15)8-9-24-18/h2-7,10,18H,8-9,11H2,1H3,(H,20,23)(H,21,22)
InChIKeyPJRPYYATTHMGIM-UHFFFAOYSA-N
XLogP2.71
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-methylphenoxy]acetic acid (CID 119994967) is 2-[4-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-methylphenoxy]acetic acid is Cc1cc(OCC(=O)O)ccc1NC(=O)C1OCCc2ccccc21.
What is the InChIKey of 2-[4-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-methylphenoxy]acetic acid?
The InChIKey is PJRPYYATTHMGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5/c1-12-10-14(25-11-17(21)22)6-7-16(12)20-19(23)18-15-5-3-2-4-13(15)8-9-24-18/h2-7,10,18H,8-9,11H2,1H3,(H,20,23)(H,21,22).
What are the key properties of 2-[4-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-methylphenoxy]acetic acid?
2-[4-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-methylphenoxy]acetic acid has a molecular weight of 341.36 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-methylphenoxy]acetic acid is sourced from PubChem (CID 119994967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).