5-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]-2-methylbenzoic acid

C19H19NO4 — CID 119255126

IUPAC5-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]-2-methylbenzoic acid
SMILESCc1ccc(NC(=O)CC2OCCc3ccccc32)cc1C(=O)O
InChIInChI=1S/C19H19NO4/c1-12-6-7-14(10-16(12)19(22)23)20-18(21)11-17-15-5-3-2-4-13(15)8-9-24-17/h2-7,10,17H,8-9,11H2,1H3,(H,20,21)(H,22,23)
InChIKeyDCIXMDUXLDRUDV-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.34
Rot. Bonds4

About 5-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]-2-methylbenzoic acid

5-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]-2-methylbenzoic acid (PubChem CID 119255126) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 5-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]-2-methylbenzoic acid
PubChem CID119255126
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name5-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]-2-methylbenzoic acid
SMILESCc1ccc(NC(=O)CC2OCCc3ccccc32)cc1C(=O)O
InChIInChI=1S/C19H19NO4/c1-12-6-7-14(10-16(12)19(22)23)20-18(21)11-17-15-5-3-2-4-13(15)8-9-24-17/h2-7,10,17H,8-9,11H2,1H3,(H,20,21)(H,22,23)
InChIKeyDCIXMDUXLDRUDV-UHFFFAOYSA-N
XLogP3.34
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]-2-methylbenzoic acid?
The IUPAC name of 5-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]-2-methylbenzoic acid (CID 119255126) is 5-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]-2-methylbenzoic acid?
The canonical SMILES for 5-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]-2-methylbenzoic acid is Cc1ccc(NC(=O)CC2OCCc3ccccc32)cc1C(=O)O.
What is the InChIKey of 5-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]-2-methylbenzoic acid?
The InChIKey is DCIXMDUXLDRUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-12-6-7-14(10-16(12)19(22)23)20-18(21)11-17-15-5-3-2-4-13(15)8-9-24-17/h2-7,10,17H,8-9,11H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 5-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]-2-methylbenzoic acid?
5-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]-2-methylbenzoic acid has a molecular weight of 325.36 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]-2-methylbenzoic acid is sourced from PubChem (CID 119255126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).