[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

C31H29NO8 — CID 2322884

IUPAC[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCc1oc2cc(OC(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)ccc2c(=O)c1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C31H29NO8/c1-18(2)28(32-31(35)38-17-20-7-5-4-6-8-20)30(34)40-22-10-11-23-25(16-22)39-19(3)27(29(23)33)21-9-12-24-26(15-21)37-14-13-36-24/h4-12,15-16,18,28H,13-14,17H2,1-3H3,(H,32,35)/t28-/m0/s1
InChIKeyMNLZFOAFSJUIBY-NDEPHWFRSA-N
MW543.57 g/mol
LogP5.40
Rot. Bonds7

About [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 2322884) has the molecular formula C31H29NO8 and a molecular weight of 543.57 g/mol. Its IUPAC name is [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID2322884
Molecular FormulaC31H29NO8
Molecular Weight543.57 g/mol
Exact Mass543.19
IUPAC Name[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCc1oc2cc(OC(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)ccc2c(=O)c1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C31H29NO8/c1-18(2)28(32-31(35)38-17-20-7-5-4-6-8-20)30(34)40-22-10-11-23-25(16-22)39-19(3)27(29(23)33)21-9-12-24-26(15-21)37-14-13-36-24/h4-12,15-16,18,28H,13-14,17H2,1-3H3,(H,32,35)/t28-/m0/s1
InChIKeyMNLZFOAFSJUIBY-NDEPHWFRSA-N
XLogP5.40
TPSA113.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.57
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl] (2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 6579000
[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-(phenylmethoxycarbonylamino)propanoate
CID 4202898
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 7567176
(3,4-dimethyl-2-oxochromen-7-yl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 3481991
[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 2830452
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate
CID 3426656
(4-oxo-3-phenoxychromen-7-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 1287018
[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl] pyrrolidin-1-ium-2-carboxylate
CID 3825117
(3-benzyl-4-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate
CID 3750622
[3-(4-chlorophenyl)-4-oxochromen-7-yl] (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 92851479
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-7-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]chromen-4-one
CID 7154958
(3-carboxyoxyphenyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 139931558

Frequently Asked Questions

What is the IUPAC name of [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (CID 2322884) is [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is Cc1oc2cc(OC(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)ccc2c(=O)c1-c1ccc2c(c1)OCCO2.
What is the InChIKey of [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is MNLZFOAFSJUIBY-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H29NO8/c1-18(2)28(32-31(35)38-17-20-7-5-4-6-8-20)30(34)40-22-10-11-23-25(16-22)39-19(3)27(29(23)33)21-9-12-24-26(15-21)37-14-13-36-24/h4-12,15-16,18,28H,13-14,17H2,1-3H3,(H,32,35)/t28-/m0/s1.
What are the key properties of [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 543.57 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 2322884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).