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

C20H24N2O7 — CID 173372559

IUPAC3-[3-[[(3S,4R)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-2-prop-2-enoxyprop-2-enoxy]prop-1-en-1-one
SMILESC=CCOC(=CN[C@@H]1c2cc([N+](=O)[O-])ccc2OC(C)(C)[C@H]1O)COCC=C=O
InChIInChI=1S/C20H24N2O7/c1-4-9-28-15(13-27-10-5-8-23)12-21-18-16-11-14(22(25)26)6-7-17(16)29-20(2,3)19(18)24/h4-7,11-12,18-19,21,24H,1,9-10,13H2,2-3H3/t18-,19+/m1/s1
InChIKeyBYBIFHGAYSBMDZ-MOPGFXCFSA-N
MW404.42 g/mol
LogP2.21
Rot. Bonds10

About 3-[3-[[(3S,4R)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-2-prop-2-enoxyprop-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-prop-2-enoxyprop-2-enoxy]prop-1-en-1-one (PubChem CID 173372559) has the molecular formula C20H24N2O7 and a molecular weight of 404.42 g/mol. Its IUPAC name is 3-[3-[[(3S,4R)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-2-prop-2-enoxyprop-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-prop-2-enoxyprop-2-enoxy]prop-1-en-1-one
PubChem CID173372559
Molecular FormulaC20H24N2O7
Molecular Weight404.42 g/mol
Exact Mass404.16
IUPAC Name3-[3-[[(3S,4R)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-2-prop-2-enoxyprop-2-enoxy]prop-1-en-1-one
SMILESC=CCOC(=CN[C@@H]1c2cc([N+](=O)[O-])ccc2OC(C)(C)[C@H]1O)COCC=C=O
InChIInChI=1S/C20H24N2O7/c1-4-9-28-15(13-27-10-5-8-23)12-21-18-16-11-14(22(25)26)6-7-17(16)29-20(2,3)19(18)24/h4-7,11-12,18-19,21,24H,1,9-10,13H2,2-3H3/t18-,19+/m1/s1
InChIKeyBYBIFHGAYSBMDZ-MOPGFXCFSA-N
XLogP2.21
TPSA120.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 52.21
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze 3-[3-[[(3S,4R)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-2-prop-2-enoxyprop-2-enoxy]prop-1-en-1-one with MolForge

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Related Compounds

3-[3-[[(3S,4R)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-2-methoxyprop-2-enoxy]prop-1-en-1-one
CID 154134655
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
3-[3-[[(3S,4R)-2,2-diethyl-3-hydroxy-6-nitro-3,4-dihydrochromen-4-yl]amino]-2-hexoxyprop-2-enoxy]prop-1-en-1-one
CID 173372542
(3R,4S)-3-hydroxy-2,2-dimethyl-4-[[(E)-2-(2-methylpropoxy)-3-(3-oxoprop-2-enoxy)prop-1-enyl]amino]-3,4-dihydrochromene-6-carbonitrile
CID 88512556
(3S,4R)-4-[[(E)-2-hexoxy-3-(3-oxoprop-2-enoxy)prop-1-enyl]amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 88512546
(3S,4R)-4-[[2-ethoxy-3-(3-oxoprop-2-enoxy)prop-1-enyl]amino]-2-ethyl-3-hydroxy-2-methyl-3,4-dihydrochromene-6-carbonitrile
CID 173372555
3-[(Z)-3-[(3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)amino]-2-prop-2-enoxyprop-1-enoxy]propanal
CID 88512609
3-[3-[[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-2-phenylmethoxyprop-1-enoxy]prop-1-en-1-one
CID 54406632
(3R,4S)-2,2-dibutyl-4-[[(E)-2-ethoxy-3-(3-oxoprop-2-enoxy)prop-1-enyl]amino]-3-hydroxy-3,4-dihydrochromene-6-carbonitrile
CID 88512547
(3R,4S)-2,2-dimethyl-4-(methylamino)-6-nitro-3,4-dihydrochromen-3-ol
CID 54298060
(3S,4R)-4-(tert-butylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;methanesulfonic acid
CID 13222945
3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromene-4-carboxamide
CID 19939968

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-prop-2-enoxyprop-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-prop-2-enoxyprop-2-enoxy]prop-1-en-1-one (CID 173372559) is 3-[3-[[(3S,4R)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-2-prop-2-enoxyprop-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-prop-2-enoxyprop-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-prop-2-enoxyprop-2-enoxy]prop-1-en-1-one is C=CCOC(=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-prop-2-enoxyprop-2-enoxy]prop-1-en-1-one?
The InChIKey is BYBIFHGAYSBMDZ-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H24N2O7/c1-4-9-28-15(13-27-10-5-8-23)12-21-18-16-11-14(22(25)26)6-7-17(16)29-20(2,3)19(18)24/h4-7,11-12,18-19,21,24H,1,9-10,13H2,2-3H3/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-prop-2-enoxyprop-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-prop-2-enoxyprop-2-enoxy]prop-1-en-1-one has a molecular weight of 404.42 g/mol, XLogP of 2.21, 10 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-prop-2-enoxyprop-2-enoxy]prop-1-en-1-one is sourced from PubChem (CID 173372559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).