3-[(Z)-3-[(3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)amino]-2-prop-2-enoxyprop-1-enoxy]propanal

C20H26N2O7 — CID 88512609

IUPAC3-[(Z)-3-[(3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)amino]-2-prop-2-enoxyprop-1-enoxy]propanal
SMILESC=CCO/C(=C\OCCC=O)CNC1c2cc([N+](=O)[O-])ccc2OC(C)(C)C1O
InChIInChI=1S/C20H26N2O7/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/h4,6-8,11,13,18-19,21,24H,1,5,9-10,12H2,2-3H3/b15-13-
InChIKeyGKJOSCRWMUHIMC-SQFISAMPSA-N
MW406.44 g/mol
LogP2.41
Rot. Bonds11

About 3-[(Z)-3-[(3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)amino]-2-prop-2-enoxyprop-1-enoxy]propanal

3-[(Z)-3-[(3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)amino]-2-prop-2-enoxyprop-1-enoxy]propanal (PubChem CID 88512609) has the molecular formula C20H26N2O7 and a molecular weight of 406.44 g/mol. Its IUPAC name is 3-[(Z)-3-[(3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)amino]-2-prop-2-enoxyprop-1-enoxy]propanal.

Molecular Properties

Compound Name3-[(Z)-3-[(3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)amino]-2-prop-2-enoxyprop-1-enoxy]propanal
PubChem CID88512609
Molecular FormulaC20H26N2O7
Molecular Weight406.44 g/mol
Exact Mass406.17
IUPAC Name3-[(Z)-3-[(3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)amino]-2-prop-2-enoxyprop-1-enoxy]propanal
SMILESC=CCO/C(=C\OCCC=O)CNC1c2cc([N+](=O)[O-])ccc2OC(C)(C)C1O
InChIInChI=1S/C20H26N2O7/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/h4,6-8,11,13,18-19,21,24H,1,5,9-10,12H2,2-3H3/b15-13-
InChIKeyGKJOSCRWMUHIMC-SQFISAMPSA-N
XLogP2.41
TPSA120.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

3-[(Z)-2-ethoxy-3-[(3-hydroxy-2-methyl-6-nitro-3,4-dihydro-2H-chromen-4-yl)amino]prop-1-enoxy]propanal
CID 88512527
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
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
(3R,4S)-2,2-dimethyl-4-(methylamino)-6-nitro-3,4-dihydrochromen-3-ol
CID 54298060
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-[2-ethoxy-3-[[(2S,3R)-3-hydroxy-2-methyl-6-nitro-3,4-dihydro-2H-chromen-4-yl]amino]prop-1-enoxy]prop-1-en-1-one
CID 54351861
(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
(3R,4S)-4-(2-aminoanilino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol
CID 91574773
(3R,4S)-4-(dimethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol
CID 54363446
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
(3R,4S)-4-amino-2,2-dimethyl-7-nitro-3,4-dihydrochromen-3-ol
CID 54090204

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-3-[(3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)amino]-2-prop-2-enoxyprop-1-enoxy]propanal?
The IUPAC name of 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) is 3-[(Z)-3-[(3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)amino]-2-prop-2-enoxyprop-1-enoxy]propanal.
What is the SMILES notation for 3-[(Z)-3-[(3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)amino]-2-prop-2-enoxyprop-1-enoxy]propanal?
The canonical SMILES for 3-[(Z)-3-[(3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)amino]-2-prop-2-enoxyprop-1-enoxy]propanal is C=CCO/C(=C\OCCC=O)CNC1c2cc([N+](=O)[O-])ccc2OC(C)(C)C1O.
What is the InChIKey of 3-[(Z)-3-[(3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)amino]-2-prop-2-enoxyprop-1-enoxy]propanal?
The InChIKey is GKJOSCRWMUHIMC-SQFISAMPSA-N. The full InChI is InChI=1S/C20H26N2O7/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/h4,6-8,11,13,18-19,21,24H,1,5,9-10,12H2,2-3H3/b15-13-.
What are the key properties of 3-[(Z)-3-[(3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)amino]-2-prop-2-enoxyprop-1-enoxy]propanal?
3-[(Z)-3-[(3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)amino]-2-prop-2-enoxyprop-1-enoxy]propanal has a molecular weight of 406.44 g/mol, XLogP of 2.41, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-3-[(3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)amino]-2-prop-2-enoxyprop-1-enoxy]propanal is sourced from PubChem (CID 88512609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).