(2-amino-3-phenylpropyl) 2-oxochromene-3-carboxylate

C19H17NO4 — CID 102057036

IUPAC(2-amino-3-phenylpropyl) 2-oxochromene-3-carboxylate
SMILESNC(COC(=O)c1cc2ccccc2oc1=O)Cc1ccccc1
InChIInChI=1S/C19H17NO4/c20-15(10-13-6-2-1-3-7-13)12-23-18(21)16-11-14-8-4-5-9-17(14)24-19(16)22/h1-9,11,15H,10,12,20H2
InChIKeyRHLCZAXBDIYNDR-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.52
Rot. Bonds5

About (2-amino-3-phenylpropyl) 2-oxochromene-3-carboxylate

(2-amino-3-phenylpropyl) 2-oxochromene-3-carboxylate (PubChem CID 102057036) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is (2-amino-3-phenylpropyl) 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(2-amino-3-phenylpropyl) 2-oxochromene-3-carboxylate
PubChem CID102057036
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name(2-amino-3-phenylpropyl) 2-oxochromene-3-carboxylate
SMILESNC(COC(=O)c1cc2ccccc2oc1=O)Cc1ccccc1
InChIInChI=1S/C19H17NO4/c20-15(10-13-6-2-1-3-7-13)12-23-18(21)16-11-14-8-4-5-9-17(14)24-19(16)22/h1-9,11,15H,10,12,20H2
InChIKeyRHLCZAXBDIYNDR-UHFFFAOYSA-N
XLogP2.52
TPSA82.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(propan-2-ylamino)ethyl] 2-oxochromene-3-carboxylate
CID 7785493
(3-fluorophenyl)methyl 2-oxochromene-3-carboxylate
CID 1264340
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 2356268
[2-amino-2-(1,3-benzothiazol-2-yl)ethyl] 2-oxochromene-3-carboxylate
CID 91305542
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 7785504
(4-chlorophenyl)methyl 2-oxochromene-3-carboxylate
CID 962039
(4-propan-2-ylphenyl)methyl 2-oxochromene-3-carboxylate
CID 8708014
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 7785481
3,3-bis(4-hydroxyphenyl)propyl 2-oxochromene-3-carboxylate
CID 144565309
[2-(methylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 3683974
benzyl 7-hydroxy-2-oxochromene-3-carboxylate
CID 101425420
(2-amino-3-phenylpropyl) 2-methylbenzoate
CID 162385429

Frequently Asked Questions

What is the IUPAC name of (2-amino-3-phenylpropyl) 2-oxochromene-3-carboxylate?
The IUPAC name of (2-amino-3-phenylpropyl) 2-oxochromene-3-carboxylate (CID 102057036) is (2-amino-3-phenylpropyl) 2-oxochromene-3-carboxylate.
What is the SMILES notation for (2-amino-3-phenylpropyl) 2-oxochromene-3-carboxylate?
The canonical SMILES for (2-amino-3-phenylpropyl) 2-oxochromene-3-carboxylate is NC(COC(=O)c1cc2ccccc2oc1=O)Cc1ccccc1.
What is the InChIKey of (2-amino-3-phenylpropyl) 2-oxochromene-3-carboxylate?
The InChIKey is RHLCZAXBDIYNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c20-15(10-13-6-2-1-3-7-13)12-23-18(21)16-11-14-8-4-5-9-17(14)24-19(16)22/h1-9,11,15H,10,12,20H2.
What are the key properties of (2-amino-3-phenylpropyl) 2-oxochromene-3-carboxylate?
(2-amino-3-phenylpropyl) 2-oxochromene-3-carboxylate has a molecular weight of 323.35 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-phenylpropyl) 2-oxochromene-3-carboxylate is sourced from PubChem (CID 102057036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).