CID 59988720

C20H23BN2O7 — CID 59988720

IUPAC—
SMILES[B]C(=O)NCCCOc1cc(CC(CC(=O)OCC)c2ccc3c(c2)OCO3)on1
InChIInChI=1S/C20H23BN2O7/c1-2-26-19(24)10-14(13-4-5-16-17(9-13)29-12-28-16)8-15-11-18(23-30-15)27-7-3-6-22-20(21)25/h4-5,9,11,14H,2-3,6-8,10,12H2,1H3,(H,22,25)
InChIKeyMHJDOONNTXMKSF-UHFFFAOYSA-N
MW414.22 g/mol
LogP2.33
Rot. Bonds11

About CID 59988720

CID 59988720 (PubChem CID 59988720) has the molecular formula C20H23BN2O7 and a molecular weight of 414.22 g/mol.

Molecular Properties

Compound NameCID 59988720
PubChem CID59988720
Molecular FormulaC20H23BN2O7
Molecular Weight414.22 g/mol
Exact Mass414.16
IUPAC Name—
SMILES[B]C(=O)NCCCOc1cc(CC(CC(=O)OCC)c2ccc3c(c2)OCO3)on1
InChIInChI=1S/C20H23BN2O7/c1-2-26-19(24)10-14(13-4-5-16-17(9-13)29-12-28-16)8-15-11-18(23-30-15)27-7-3-6-22-20(21)25/h4-5,9,11,14H,2-3,6-8,10,12H2,1H3,(H,22,25)
InChIKeyMHJDOONNTXMKSF-UHFFFAOYSA-N
XLogP2.33
TPSA109.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.22
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(1,3-benzodioxol-5-yl)-4-[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propoxy]-1,2-oxazol-5-yl]butanoate
CID 59988681
ethyl 3-(1,3-benzodioxol-5-yl)-4-[3-(5-oxopentyl)-1,2,4-oxadiazol-5-yl]butanoate
CID 59988780
3-(1,3-benzodioxol-5-yl)-4-[3-[2-[5-(methoxymethyl)-6-(methylamino)-2-pyridinyl]ethoxy]-1,2-oxazol-5-yl]butanoic acid
CID 10393477
3-(1,3-benzodioxol-5-yl)-4-[3-[2-(1,2,3,5-tetrahydro-4,1-benzoxazepin-8-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid
CID 59988712
ethyl 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1H-pyrazol-5-yl]butanoate
CID 59988811
ethyl (3S)-3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoate
CID 59981028
ethyl 2-(1,3-benzodioxol-5-yl)-2-(ethylamino)acetate
CID 60785863
ethyl N-[2-(1,3-benzodioxol-5-yloxy)ethyl]carbamate
CID 113101754
ethyl 3-(1,3-benzodioxol-5-yl)-4-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-thiazol-4-yl]butanoate
CID 21059942
ethyl 2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]acetate
CID 167724083
ethyl 3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoate
CID 3560607
ethyl (2R,3R)-3-(1,3-benzodioxol-5-yl)-2-methylbutanoate
CID 167140833

Frequently Asked Questions

What is the IUPAC name of CID 59988720?
The IUPAC name of CID 59988720 (CID 59988720) is not available.
What is the SMILES notation for CID 59988720?
The canonical SMILES for CID 59988720 is [B]C(=O)NCCCOc1cc(CC(CC(=O)OCC)c2ccc3c(c2)OCO3)on1.
What is the InChIKey of CID 59988720?
The InChIKey is MHJDOONNTXMKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BN2O7/c1-2-26-19(24)10-14(13-4-5-16-17(9-13)29-12-28-16)8-15-11-18(23-30-15)27-7-3-6-22-20(21)25/h4-5,9,11,14H,2-3,6-8,10,12H2,1H3,(H,22,25).
What are the key properties of CID 59988720?
CID 59988720 has a molecular weight of 414.22 g/mol, XLogP of 2.33, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59988720 is sourced from PubChem (CID 59988720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).