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

C18H22N2O7 — CID 54351861

IUPAC3-[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
SMILESCCOC(=COCC=C=O)CNC1c2cc([N+](=O)[O-])ccc2O[C@@H](C)[C@@H]1O
InChIInChI=1S/C18H22N2O7/c1-3-26-14(11-25-8-4-7-21)10-19-17-15-9-13(20(23)24)5-6-16(15)27-12(2)18(17)22/h4-6,9,11-12,17-19,22H,3,8,10H2,1-2H3/t12-,17?,18-/m0/s1
InChIKeyUGIHTUIZPBGMDV-PEYLTSRESA-N
MW378.38 g/mol
LogP1.65
Rot. Bonds9

About 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

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 (PubChem CID 54351861) has the molecular formula C18H22N2O7 and a molecular weight of 378.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID54351861
Molecular FormulaC18H22N2O7
Molecular Weight378.38 g/mol
Exact Mass378.14
IUPAC Name3-[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
SMILESCCOC(=COCC=C=O)CNC1c2cc([N+](=O)[O-])ccc2O[C@@H](C)[C@@H]1O
InChIInChI=1S/C18H22N2O7/c1-3-26-14(11-25-8-4-7-21)10-19-17-15-9-13(20(23)24)5-6-16(15)27-12(2)18(17)22/h4-6,9,11-12,17-19,22H,3,8,10H2,1-2H3/t12-,17?,18-/m0/s1
InChIKeyUGIHTUIZPBGMDV-PEYLTSRESA-N
XLogP1.65
TPSA120.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 51.65
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-[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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
ethyl N-(3-hydroxy-2-methyl-6-nitro-3,4-dihydro-2H-chromen-4-yl)-N-propylcarbamate
CID 70529718
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-[[(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-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-[(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
3-ethylsulfonyl-5-nitro-2,3-dihydro-1-benzofuran-2-ol
CID 102567548
(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
2-ethoxycarbonyl-5-nitro-1,3-benzodioxole-2-carboxylic acid
CID 66929592
ethyl 6-nitro-2H-1,4-benzoxazine-2-carboxylate
CID 69497347

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=COCC=C=O)CNC1c2cc([N+](=O)[O-])ccc2O[C@@H](C)[C@@H]1O.
What is the InChIKey of 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?
The InChIKey is UGIHTUIZPBGMDV-PEYLTSRESA-N. The full InChI is InChI=1S/C18H22N2O7/c1-3-26-14(11-25-8-4-7-21)10-19-17-15-9-13(20(23)24)5-6-16(15)27-12(2)18(17)22/h4-6,9,11-12,17-19,22H,3,8,10H2,1-2H3/t12-,17?,18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 378.38 g/mol, XLogP of 1.65, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54351861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).