4-[(3,4-dihydro-2H-chromene-4-carbonylamino)methyl]oxane-4-carboxylic acid

C17H21NO5 — CID 120542145

IUPAC4-[(3,4-dihydro-2H-chromene-4-carbonylamino)methyl]oxane-4-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCOCC1)C1CCOc2ccccc21
InChIInChI=1S/C17H21NO5/c19-15(13-5-8-23-14-4-2-1-3-12(13)14)18-11-17(16(20)21)6-9-22-10-7-17/h1-4,13H,5-11H2,(H,18,19)(H,20,21)
InChIKeyRRWQTBADLWBOJB-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.55
Rot. Bonds4

About 4-[(3,4-dihydro-2H-chromene-4-carbonylamino)methyl]oxane-4-carboxylic acid

4-[(3,4-dihydro-2H-chromene-4-carbonylamino)methyl]oxane-4-carboxylic acid (PubChem CID 120542145) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 4-[(3,4-dihydro-2H-chromene-4-carbonylamino)methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(3,4-dihydro-2H-chromene-4-carbonylamino)methyl]oxane-4-carboxylic acid
PubChem CID120542145
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name4-[(3,4-dihydro-2H-chromene-4-carbonylamino)methyl]oxane-4-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCOCC1)C1CCOc2ccccc21
InChIInChI=1S/C17H21NO5/c19-15(13-5-8-23-14-4-2-1-3-12(13)14)18-11-17(16(20)21)6-9-22-10-7-17/h1-4,13H,5-11H2,(H,18,19)(H,20,21)
InChIKeyRRWQTBADLWBOJB-UHFFFAOYSA-N
XLogP1.55
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dihydro-2H-chromene-4-carbonylamino)methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[(3,4-dihydro-2H-chromene-4-carbonylamino)methyl]oxane-4-carboxylic acid (CID 120542145) is 4-[(3,4-dihydro-2H-chromene-4-carbonylamino)methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(3,4-dihydro-2H-chromene-4-carbonylamino)methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(3,4-dihydro-2H-chromene-4-carbonylamino)methyl]oxane-4-carboxylic acid is O=C(NCC1(C(=O)O)CCOCC1)C1CCOc2ccccc21.
What is the InChIKey of 4-[(3,4-dihydro-2H-chromene-4-carbonylamino)methyl]oxane-4-carboxylic acid?
The InChIKey is RRWQTBADLWBOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c19-15(13-5-8-23-14-4-2-1-3-12(13)14)18-11-17(16(20)21)6-9-22-10-7-17/h1-4,13H,5-11H2,(H,18,19)(H,20,21).
What are the key properties of 4-[(3,4-dihydro-2H-chromene-4-carbonylamino)methyl]oxane-4-carboxylic acid?
4-[(3,4-dihydro-2H-chromene-4-carbonylamino)methyl]oxane-4-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dihydro-2H-chromene-4-carbonylamino)methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120542145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).