3-(naphthalene-1-carbonylamino)-2,4-dihydrochromene-3-carboxylic acid

C21H17NO4 — CID 167849067

IUPAC3-(naphthalene-1-carbonylamino)-2,4-dihydrochromene-3-carboxylic acid
SMILESO=C(NC1(C(=O)O)COc2ccccc2C1)c1cccc2ccccc12
InChIInChI=1S/C21H17NO4/c23-19(17-10-5-8-14-6-1-3-9-16(14)17)22-21(20(24)25)12-15-7-2-4-11-18(15)26-13-21/h1-11H,12-13H2,(H,22,23)(H,24,25)
InChIKeyLSVQBQPDKAUUEH-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.03
Rot. Bonds3

About 3-(naphthalene-1-carbonylamino)-2,4-dihydrochromene-3-carboxylic acid

3-(naphthalene-1-carbonylamino)-2,4-dihydrochromene-3-carboxylic acid (PubChem CID 167849067) has the molecular formula C21H17NO4 and a molecular weight of 347.37 g/mol. Its IUPAC name is 3-(naphthalene-1-carbonylamino)-2,4-dihydrochromene-3-carboxylic acid.

Molecular Properties

Compound Name3-(naphthalene-1-carbonylamino)-2,4-dihydrochromene-3-carboxylic acid
PubChem CID167849067
Molecular FormulaC21H17NO4
Molecular Weight347.37 g/mol
Exact Mass347.12
IUPAC Name3-(naphthalene-1-carbonylamino)-2,4-dihydrochromene-3-carboxylic acid
SMILESO=C(NC1(C(=O)O)COc2ccccc2C1)c1cccc2ccccc12
InChIInChI=1S/C21H17NO4/c23-19(17-10-5-8-14-6-1-3-9-16(14)17)22-21(20(24)25)12-15-7-2-4-11-18(15)26-13-21/h1-11H,12-13H2,(H,22,23)(H,24,25)
InChIKeyLSVQBQPDKAUUEH-UHFFFAOYSA-N
XLogP3.03
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(naphthalene-1-carbonylamino)-2,4-dihydrochromene-3-carboxylic acid?
The IUPAC name of 3-(naphthalene-1-carbonylamino)-2,4-dihydrochromene-3-carboxylic acid (CID 167849067) is 3-(naphthalene-1-carbonylamino)-2,4-dihydrochromene-3-carboxylic acid.
What is the SMILES notation for 3-(naphthalene-1-carbonylamino)-2,4-dihydrochromene-3-carboxylic acid?
The canonical SMILES for 3-(naphthalene-1-carbonylamino)-2,4-dihydrochromene-3-carboxylic acid is O=C(NC1(C(=O)O)COc2ccccc2C1)c1cccc2ccccc12.
What is the InChIKey of 3-(naphthalene-1-carbonylamino)-2,4-dihydrochromene-3-carboxylic acid?
The InChIKey is LSVQBQPDKAUUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4/c23-19(17-10-5-8-14-6-1-3-9-16(14)17)22-21(20(24)25)12-15-7-2-4-11-18(15)26-13-21/h1-11H,12-13H2,(H,22,23)(H,24,25).
What are the key properties of 3-(naphthalene-1-carbonylamino)-2,4-dihydrochromene-3-carboxylic acid?
3-(naphthalene-1-carbonylamino)-2,4-dihydrochromene-3-carboxylic acid has a molecular weight of 347.37 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(naphthalene-1-carbonylamino)-2,4-dihydrochromene-3-carboxylic acid is sourced from PubChem (CID 167849067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).