[(1R)-1-phenylethyl] 2-oxochromene-3-carboxylate

C18H14O4 — CID 894703

IUPAC[(1R)-1-phenylethyl] 2-oxochromene-3-carboxylate
SMILESC[C@@H](OC(=O)c1cc2ccccc2oc1=O)c1ccccc1
InChIInChI=1S/C18H14O4/c1-12(13-7-3-2-4-8-13)21-17(19)15-11-14-9-5-6-10-16(14)22-18(15)20/h2-12H,1H3/t12-/m1/s1
InChIKeyAEWLTZSFJNTHSC-GFCCVEGCSA-N
MW294.31 g/mol
LogP3.71
Rot. Bonds3

About [(1R)-1-phenylethyl] 2-oxochromene-3-carboxylate

[(1R)-1-phenylethyl] 2-oxochromene-3-carboxylate (PubChem CID 894703) has the molecular formula C18H14O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is [(1R)-1-phenylethyl] 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[(1R)-1-phenylethyl] 2-oxochromene-3-carboxylate
PubChem CID894703
Molecular FormulaC18H14O4
Molecular Weight294.31 g/mol
Exact Mass294.09
IUPAC Name[(1R)-1-phenylethyl] 2-oxochromene-3-carboxylate
SMILESC[C@@H](OC(=O)c1cc2ccccc2oc1=O)c1ccccc1
InChIInChI=1S/C18H14O4/c1-12(13-7-3-2-4-8-13)21-17(19)15-11-14-9-5-6-10-16(14)22-18(15)20/h2-12H,1H3/t12-/m1/s1
InChIKeyAEWLTZSFJNTHSC-GFCCVEGCSA-N
XLogP3.71
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-oxochromene-3-carboxylate
CID 3766105
2-oxochromene-3-carboxylic acid
CID 161011590
(4-propan-2-ylphenyl)methyl 2-oxochromene-3-carboxylate
CID 8708014
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate
CID 7785609
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate
CID 8651549
[2-oxo-2-(propan-2-ylamino)ethyl] 2-oxochromene-3-carboxylate
CID 7785493
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-oxochromene-3-carboxylate
CID 7785575
2-oxo-N-[(1R)-1-phenylpropyl]chromene-3-carboxamide
CID 40635761
[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
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate
CID 7785519
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 7785504

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-phenylethyl] 2-oxochromene-3-carboxylate?
The IUPAC name of [(1R)-1-phenylethyl] 2-oxochromene-3-carboxylate (CID 894703) is [(1R)-1-phenylethyl] 2-oxochromene-3-carboxylate.
What is the SMILES notation for [(1R)-1-phenylethyl] 2-oxochromene-3-carboxylate?
The canonical SMILES for [(1R)-1-phenylethyl] 2-oxochromene-3-carboxylate is C[C@@H](OC(=O)c1cc2ccccc2oc1=O)c1ccccc1.
What is the InChIKey of [(1R)-1-phenylethyl] 2-oxochromene-3-carboxylate?
The InChIKey is AEWLTZSFJNTHSC-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H14O4/c1-12(13-7-3-2-4-8-13)21-17(19)15-11-14-9-5-6-10-16(14)22-18(15)20/h2-12H,1H3/t12-/m1/s1.
What are the key properties of [(1R)-1-phenylethyl] 2-oxochromene-3-carboxylate?
[(1R)-1-phenylethyl] 2-oxochromene-3-carboxylate has a molecular weight of 294.31 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-phenylethyl] 2-oxochromene-3-carboxylate is sourced from PubChem (CID 894703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).