ethane;(1-methoxy-2-methylpropan-2-yl) 5-(3,4-dihydro-2H-chromene-2-carbonylamino)-2-methyl-3-phenylimidazole-4-carboxylate

C28H35N3O5 — CID 143159296

IUPACethane;(1-methoxy-2-methylpropan-2-yl) 5-(3,4-dihydro-2H-chromene-2-carbonylamino)-2-methyl-3-phenylimidazole-4-carboxylate
SMILESCC.COCC(C)(C)OC(=O)c1c(NC(=O)C2CCc3ccccc3O2)nc(C)n1-c1ccccc1
InChIInChI=1S/C26H29N3O5.C2H6/c1-17-27-23(28-24(30)21-15-14-18-10-8-9-13-20(18)33-21)22(25(31)34-26(2,3)16-32-4)29(17)19-11-6-5-7-12-19;1-2/h5-13,21H,14-16H2,1-4H3,(H,28,30);1-2H3
InChIKeyPHXJCIMWOGJLSW-UHFFFAOYSA-N
MW493.60 g/mol
LogP5.12
Rot. Bonds7

About ethane;(1-methoxy-2-methylpropan-2-yl) 5-(3,4-dihydro-2H-chromene-2-carbonylamino)-2-methyl-3-phenylimidazole-4-carboxylate

ethane;(1-methoxy-2-methylpropan-2-yl) 5-(3,4-dihydro-2H-chromene-2-carbonylamino)-2-methyl-3-phenylimidazole-4-carboxylate (PubChem CID 143159296) has the molecular formula C28H35N3O5 and a molecular weight of 493.60 g/mol. Its IUPAC name is ethane;(1-methoxy-2-methylpropan-2-yl) 5-(3,4-dihydro-2H-chromene-2-carbonylamino)-2-methyl-3-phenylimidazole-4-carboxylate.

Molecular Properties

Compound Nameethane;(1-methoxy-2-methylpropan-2-yl) 5-(3,4-dihydro-2H-chromene-2-carbonylamino)-2-methyl-3-phenylimidazole-4-carboxylate
PubChem CID143159296
Molecular FormulaC28H35N3O5
Molecular Weight493.60 g/mol
Exact Mass493.26
IUPAC Nameethane;(1-methoxy-2-methylpropan-2-yl) 5-(3,4-dihydro-2H-chromene-2-carbonylamino)-2-methyl-3-phenylimidazole-4-carboxylate
SMILESCC.COCC(C)(C)OC(=O)c1c(NC(=O)C2CCc3ccccc3O2)nc(C)n1-c1ccccc1
InChIInChI=1S/C26H29N3O5.C2H6/c1-17-27-23(28-24(30)21-15-14-18-10-8-9-13-20(18)33-21)22(25(31)34-26(2,3)16-32-4)29(17)19-11-6-5-7-12-19;1-2/h5-13,21H,14-16H2,1-4H3,(H,28,30);1-2H3
InChIKeyPHXJCIMWOGJLSW-UHFFFAOYSA-N
XLogP5.12
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.60
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethane;(1-methoxy-2-methylpropan-2-yl) 5-(3,4-dihydro-2H-chromene-2-carbonylamino)-2-methyl-3-phenylimidazole-4-carboxylate?
The IUPAC name of ethane;(1-methoxy-2-methylpropan-2-yl) 5-(3,4-dihydro-2H-chromene-2-carbonylamino)-2-methyl-3-phenylimidazole-4-carboxylate (CID 143159296) is ethane;(1-methoxy-2-methylpropan-2-yl) 5-(3,4-dihydro-2H-chromene-2-carbonylamino)-2-methyl-3-phenylimidazole-4-carboxylate.
What is the SMILES notation for ethane;(1-methoxy-2-methylpropan-2-yl) 5-(3,4-dihydro-2H-chromene-2-carbonylamino)-2-methyl-3-phenylimidazole-4-carboxylate?
The canonical SMILES for ethane;(1-methoxy-2-methylpropan-2-yl) 5-(3,4-dihydro-2H-chromene-2-carbonylamino)-2-methyl-3-phenylimidazole-4-carboxylate is CC.COCC(C)(C)OC(=O)c1c(NC(=O)C2CCc3ccccc3O2)nc(C)n1-c1ccccc1.
What is the InChIKey of ethane;(1-methoxy-2-methylpropan-2-yl) 5-(3,4-dihydro-2H-chromene-2-carbonylamino)-2-methyl-3-phenylimidazole-4-carboxylate?
The InChIKey is PHXJCIMWOGJLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5.C2H6/c1-17-27-23(28-24(30)21-15-14-18-10-8-9-13-20(18)33-21)22(25(31)34-26(2,3)16-32-4)29(17)19-11-6-5-7-12-19;1-2/h5-13,21H,14-16H2,1-4H3,(H,28,30);1-2H3.
What are the key properties of ethane;(1-methoxy-2-methylpropan-2-yl) 5-(3,4-dihydro-2H-chromene-2-carbonylamino)-2-methyl-3-phenylimidazole-4-carboxylate?
ethane;(1-methoxy-2-methylpropan-2-yl) 5-(3,4-dihydro-2H-chromene-2-carbonylamino)-2-methyl-3-phenylimidazole-4-carboxylate has a molecular weight of 493.60 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1-methoxy-2-methylpropan-2-yl) 5-(3,4-dihydro-2H-chromene-2-carbonylamino)-2-methyl-3-phenylimidazole-4-carboxylate is sourced from PubChem (CID 143159296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).