3-[3-[[(3S,4R)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-2-[(2-methylpropan-2-yl)oxy]prop-2-enoxy]prop-1-en-1-one

C21H28N2O7 — CID 154149260

IUPAC3-[3-[[(3S,4R)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-2-[(2-methylpropan-2-yl)oxy]prop-2-enoxy]prop-1-en-1-one
SMILESCC(C)(C)OC(=CN[C@@H]1c2cc([N+](=O)[O-])ccc2OC(C)(C)[C@H]1O)COCC=C=O
InChIInChI=1S/C21H28N2O7/c1-20(2,3)29-15(13-28-10-6-9-24)12-22-18-16-11-14(23(26)27)7-8-17(16)30-21(4,5)19(18)25/h6-8,11-12,18-19,22,25H,10,13H2,1-5H3/t18-,19+/m1/s1
InChIKeyZGPDKFSPNHPROQ-MOPGFXCFSA-N
MW420.46 g/mol
LogP2.82
Rot. Bonds8

About 3-[3-[[(3S,4R)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-2-[(2-methylpropan-2-yl)oxy]prop-2-enoxy]prop-1-en-1-one

3-[3-[[(3S,4R)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-2-[(2-methylpropan-2-yl)oxy]prop-2-enoxy]prop-1-en-1-one (PubChem CID 154149260) has the molecular formula C21H28N2O7 and a molecular weight of 420.46 g/mol. Its IUPAC name is 3-[3-[[(3S,4R)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-2-[(2-methylpropan-2-yl)oxy]prop-2-enoxy]prop-1-en-1-one.

Molecular Properties

Compound Name3-[3-[[(3S,4R)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-2-[(2-methylpropan-2-yl)oxy]prop-2-enoxy]prop-1-en-1-one
PubChem CID154149260
Molecular FormulaC21H28N2O7
Molecular Weight420.46 g/mol
Exact Mass420.19
IUPAC Name3-[3-[[(3S,4R)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-2-[(2-methylpropan-2-yl)oxy]prop-2-enoxy]prop-1-en-1-one
SMILESCC(C)(C)OC(=CN[C@@H]1c2cc([N+](=O)[O-])ccc2OC(C)(C)[C@H]1O)COCC=C=O
InChIInChI=1S/C21H28N2O7/c1-20(2,3)29-15(13-28-10-6-9-24)12-22-18-16-11-14(23(26)27)7-8-17(16)30-21(4,5)19(18)25/h6-8,11-12,18-19,22,25H,10,13H2,1-5H3/t18-,19+/m1/s1
InChIKeyZGPDKFSPNHPROQ-MOPGFXCFSA-N
XLogP2.82
TPSA120.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(3S,4R)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-2-[(2-methylpropan-2-yl)oxy]prop-2-enoxy]prop-1-en-1-one?
The IUPAC name of 3-[3-[[(3S,4R)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-2-[(2-methylpropan-2-yl)oxy]prop-2-enoxy]prop-1-en-1-one (CID 154149260) is 3-[3-[[(3S,4R)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-2-[(2-methylpropan-2-yl)oxy]prop-2-enoxy]prop-1-en-1-one.
What is the SMILES notation for 3-[3-[[(3S,4R)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-2-[(2-methylpropan-2-yl)oxy]prop-2-enoxy]prop-1-en-1-one?
The canonical SMILES for 3-[3-[[(3S,4R)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-2-[(2-methylpropan-2-yl)oxy]prop-2-enoxy]prop-1-en-1-one is CC(C)(C)OC(=CN[C@@H]1c2cc([N+](=O)[O-])ccc2OC(C)(C)[C@H]1O)COCC=C=O.
What is the InChIKey of 3-[3-[[(3S,4R)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-2-[(2-methylpropan-2-yl)oxy]prop-2-enoxy]prop-1-en-1-one?
The InChIKey is ZGPDKFSPNHPROQ-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H28N2O7/c1-20(2,3)29-15(13-28-10-6-9-24)12-22-18-16-11-14(23(26)27)7-8-17(16)30-21(4,5)19(18)25/h6-8,11-12,18-19,22,25H,10,13H2,1-5H3/t18-,19+/m1/s1.
What are the key properties of 3-[3-[[(3S,4R)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-2-[(2-methylpropan-2-yl)oxy]prop-2-enoxy]prop-1-en-1-one?
3-[3-[[(3S,4R)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-2-[(2-methylpropan-2-yl)oxy]prop-2-enoxy]prop-1-en-1-one has a molecular weight of 420.46 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(3S,4R)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-2-[(2-methylpropan-2-yl)oxy]prop-2-enoxy]prop-1-en-1-one is sourced from PubChem (CID 154149260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).