[3-(4-chlorophenyl)-4-oxochromen-7-yl] (2R)-2-(phenylmethoxycarbonylamino)propanoate

C26H20ClNO6 — CID 92851479

IUPAC[3-(4-chlorophenyl)-4-oxochromen-7-yl] (2R)-2-(phenylmethoxycarbonylamino)propanoate
SMILESC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1
InChIInChI=1S/C26H20ClNO6/c1-16(28-26(31)33-14-17-5-3-2-4-6-17)25(30)34-20-11-12-21-23(13-20)32-15-22(24(21)29)18-7-9-19(27)10-8-18/h2-13,15-16H,14H2,1H3,(H,28,31)/t16-/m1/s1
InChIKeyJCIZBDXGBYAYFI-MRXNPFEDSA-N
MW477.90 g/mol
LogP5.33
Rot. Bonds6

About [3-(4-chlorophenyl)-4-oxochromen-7-yl] (2R)-2-(phenylmethoxycarbonylamino)propanoate

[3-(4-chlorophenyl)-4-oxochromen-7-yl] (2R)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 92851479) has the molecular formula C26H20ClNO6 and a molecular weight of 477.90 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-4-oxochromen-7-yl] (2R)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-4-oxochromen-7-yl] (2R)-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID92851479
Molecular FormulaC26H20ClNO6
Molecular Weight477.90 g/mol
Exact Mass477.10
IUPAC Name[3-(4-chlorophenyl)-4-oxochromen-7-yl] (2R)-2-(phenylmethoxycarbonylamino)propanoate
SMILESC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1
InChIInChI=1S/C26H20ClNO6/c1-16(28-26(31)33-14-17-5-3-2-4-6-17)25(30)34-20-11-12-21-23(13-20)32-15-22(24(21)29)18-7-9-19(27)10-8-18/h2-13,15-16H,14H2,1H3,(H,28,31)/t16-/m1/s1
InChIKeyJCIZBDXGBYAYFI-MRXNPFEDSA-N
XLogP5.33
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.90
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-(phenylmethoxycarbonylamino)propanoate
CID 4202898
[3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3842322
(4-oxo-3-phenoxychromen-7-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 1287018
(2R)-2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxypropanoic acid
CID 693182
2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxypropanoic acid
CID 2792629
(4-oxo-3-phenoxychromen-7-yl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 6578579
(3-benzyl-4-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate
CID 3750622
[3-(4-chlorophenyl)-4-oxochromen-7-yl] 2-chlorobenzoate
CID 2033076
[3-(4-fluorophenyl)-4-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 3719095
[3-(4-methoxyphenyl)-4-oxochromen-7-yl] 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate
CID 3777606
(4-oxo-3-phenylchromen-7-yl) 2-chloro-2-phenylacetate
CID 110274410
7-(1-hydroxypropan-2-yloxy)-3-phenylchromen-4-one
CID 101159250

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-4-oxochromen-7-yl] (2R)-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of [3-(4-chlorophenyl)-4-oxochromen-7-yl] (2R)-2-(phenylmethoxycarbonylamino)propanoate (CID 92851479) is [3-(4-chlorophenyl)-4-oxochromen-7-yl] (2R)-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for [3-(4-chlorophenyl)-4-oxochromen-7-yl] (2R)-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for [3-(4-chlorophenyl)-4-oxochromen-7-yl] (2R)-2-(phenylmethoxycarbonylamino)propanoate is C[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1.
What is the InChIKey of [3-(4-chlorophenyl)-4-oxochromen-7-yl] (2R)-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is JCIZBDXGBYAYFI-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H20ClNO6/c1-16(28-26(31)33-14-17-5-3-2-4-6-17)25(30)34-20-11-12-21-23(13-20)32-15-22(24(21)29)18-7-9-19(27)10-8-18/h2-13,15-16H,14H2,1H3,(H,28,31)/t16-/m1/s1.
What are the key properties of [3-(4-chlorophenyl)-4-oxochromen-7-yl] (2R)-2-(phenylmethoxycarbonylamino)propanoate?
[3-(4-chlorophenyl)-4-oxochromen-7-yl] (2R)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 477.90 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-4-oxochromen-7-yl] (2R)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 92851479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).