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

C25H36N2O7 — CID 173372542

IUPAC3-[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
SMILESCCCCCCOC(=CN[C@@H]1c2cc([N+](=O)[O-])ccc2OC(CC)(CC)[C@H]1O)COCC=C=O
InChIInChI=1S/C25H36N2O7/c1-4-7-8-9-15-33-20(18-32-14-10-13-28)17-26-23-21-16-19(27(30)31)11-12-22(21)34-25(5-2,6-3)24(23)29/h10-12,16-17,23-24,26,29H,4-9,14-15,18H2,1-3H3/t23-,24+/m1/s1
InChIKeyJZBDPSFYVRBOBG-RPWUZVMVSA-N
MW476.57 g/mol
LogP4.38
Rot. Bonds15

About 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

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 (PubChem CID 173372542) has the molecular formula C25H36N2O7 and a molecular weight of 476.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID173372542
Molecular FormulaC25H36N2O7
Molecular Weight476.57 g/mol
Exact Mass476.25
IUPAC Name3-[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
SMILESCCCCCCOC(=CN[C@@H]1c2cc([N+](=O)[O-])ccc2OC(CC)(CC)[C@H]1O)COCC=C=O
InChIInChI=1S/C25H36N2O7/c1-4-7-8-9-15-33-20(18-32-14-10-13-28)17-26-23-21-16-19(27(30)31)11-12-22(21)34-25(5-2,6-3)24(23)29/h10-12,16-17,23-24,26,29H,4-9,14-15,18H2,1-3H3/t23-,24+/m1/s1
InChIKeyJZBDPSFYVRBOBG-RPWUZVMVSA-N
XLogP4.38
TPSA120.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 54.38
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'}

Analyze 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 with MolForge

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Related Compounds

(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
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
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
(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
(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
(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
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-[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
2,2-dibutyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene
CID 19982682
(3S,4R)-4-amino-2,2-bis(methoxymethyl)-6-nitro-3,4-dihydrochromen-3-ol
CID 10637786
(3R,4S)-2,2-dimethyl-4-(methylamino)-6-nitro-3,4-dihydrochromen-3-ol
CID 54298060

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCOC(=CN[C@@H]1c2cc([N+](=O)[O-])ccc2OC(CC)(CC)[C@H]1O)COCC=C=O.
What is the InChIKey of 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?
The InChIKey is JZBDPSFYVRBOBG-RPWUZVMVSA-N. The full InChI is InChI=1S/C25H36N2O7/c1-4-7-8-9-15-33-20(18-32-14-10-13-28)17-26-23-21-16-19(27(30)31)11-12-22(21)34-25(5-2,6-3)24(23)29/h10-12,16-17,23-24,26,29H,4-9,14-15,18H2,1-3H3/t23-,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 476.57 g/mol, XLogP of 4.38, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 173372542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).