(4-oxo-3-phenoxychromen-7-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

C28H25NO7 — CID 1287018

IUPAC(4-oxo-3-phenoxychromen-7-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(=O)c(Oc3ccccc3)coc2c1
InChIInChI=1S/C28H25NO7/c1-18(2)25(29-28(32)34-16-19-9-5-3-6-10-19)27(31)36-21-13-14-22-23(15-21)33-17-24(26(22)30)35-20-11-7-4-8-12-20/h3-15,17-18,25H,16H2,1-2H3,(H,29,32)/t25-/m0/s1
InChIKeyWWQOSNYHYBUXEN-VWLOTQADSA-N
MW487.51 g/mol
LogP5.44
Rot. Bonds8

About (4-oxo-3-phenoxychromen-7-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

(4-oxo-3-phenoxychromen-7-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 1287018) has the molecular formula C28H25NO7 and a molecular weight of 487.51 g/mol. Its IUPAC name is (4-oxo-3-phenoxychromen-7-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name(4-oxo-3-phenoxychromen-7-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID1287018
Molecular FormulaC28H25NO7
Molecular Weight487.51 g/mol
Exact Mass487.16
IUPAC Name(4-oxo-3-phenoxychromen-7-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(=O)c(Oc3ccccc3)coc2c1
InChIInChI=1S/C28H25NO7/c1-18(2)25(29-28(32)34-16-19-9-5-3-6-10-19)27(31)36-21-13-14-22-23(15-21)33-17-24(26(22)30)35-20-11-7-4-8-12-20/h3-15,17-18,25H,16H2,1-2H3,(H,29,32)/t25-/m0/s1
InChIKeyWWQOSNYHYBUXEN-VWLOTQADSA-N
XLogP5.44
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.51
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-oxo-3-phenoxychromen-7-yl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 6578579
(3,4-dimethyl-2-oxochromen-7-yl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 3481991
(3-carboxyoxyphenyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 139931558
(4-oxo-3-phenoxychromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 3841465
[3-(4-chlorophenyl)-4-oxochromen-7-yl] (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 92851479
2-(4-oxo-3-phenoxychromen-7-yl)oxypropanoic acid
CID 21180140
benzyl 2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxyacetate
CID 1182996
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 2322884
benzyl 2-(3-naphthalen-2-yloxy-4-oxochromen-7-yl)oxybutanoate
CID 23879037
[3-(4-nitrophenoxy)-4-oxochromen-7-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 21204112
tert-butyl (4R)-5-[[(2R)-1-[3-(4-fluorophenoxy)-4-oxochromen-7-yl]oxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 44662630
[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] 2-methylpropanoate
CID 1181157

Frequently Asked Questions

What is the IUPAC name of (4-oxo-3-phenoxychromen-7-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of (4-oxo-3-phenoxychromen-7-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (CID 1287018) is (4-oxo-3-phenoxychromen-7-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for (4-oxo-3-phenoxychromen-7-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for (4-oxo-3-phenoxychromen-7-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(=O)c(Oc3ccccc3)coc2c1.
What is the InChIKey of (4-oxo-3-phenoxychromen-7-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is WWQOSNYHYBUXEN-VWLOTQADSA-N. The full InChI is InChI=1S/C28H25NO7/c1-18(2)25(29-28(32)34-16-19-9-5-3-6-10-19)27(31)36-21-13-14-22-23(15-21)33-17-24(26(22)30)35-20-11-7-4-8-12-20/h3-15,17-18,25H,16H2,1-2H3,(H,29,32)/t25-/m0/s1.
What are the key properties of (4-oxo-3-phenoxychromen-7-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
(4-oxo-3-phenoxychromen-7-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 487.51 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3-phenoxychromen-7-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 1287018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).