3-[(Z)-2-ethoxy-3-[(3-hydroxy-2-methyl-6-nitro-3,4-dihydro-2H-chromen-4-yl)amino]prop-1-enoxy]propanal

C18H24N2O7 — CID 88512527

IUPAC3-[(Z)-2-ethoxy-3-[(3-hydroxy-2-methyl-6-nitro-3,4-dihydro-2H-chromen-4-yl)amino]prop-1-enoxy]propanal
SMILESCCO/C(=C\OCCC=O)CNC1c2cc([N+](=O)[O-])ccc2OC(C)C1O
InChIInChI=1S/C18H24N2O7/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/h5-7,9,11-12,17-19,22H,3-4,8,10H2,1-2H3/b14-11-
InChIKeyCSMQHYATOOWUJJ-KAMYIIQDSA-N
MW380.40 g/mol
LogP1.85
Rot. Bonds10

About 3-[(Z)-2-ethoxy-3-[(3-hydroxy-2-methyl-6-nitro-3,4-dihydro-2H-chromen-4-yl)amino]prop-1-enoxy]propanal

3-[(Z)-2-ethoxy-3-[(3-hydroxy-2-methyl-6-nitro-3,4-dihydro-2H-chromen-4-yl)amino]prop-1-enoxy]propanal (PubChem CID 88512527) has the molecular formula C18H24N2O7 and a molecular weight of 380.40 g/mol. Its IUPAC name is 3-[(Z)-2-ethoxy-3-[(3-hydroxy-2-methyl-6-nitro-3,4-dihydro-2H-chromen-4-yl)amino]prop-1-enoxy]propanal.

Molecular Properties

Compound Name3-[(Z)-2-ethoxy-3-[(3-hydroxy-2-methyl-6-nitro-3,4-dihydro-2H-chromen-4-yl)amino]prop-1-enoxy]propanal
PubChem CID88512527
Molecular FormulaC18H24N2O7
Molecular Weight380.40 g/mol
Exact Mass380.16
IUPAC Name3-[(Z)-2-ethoxy-3-[(3-hydroxy-2-methyl-6-nitro-3,4-dihydro-2H-chromen-4-yl)amino]prop-1-enoxy]propanal
SMILESCCO/C(=C\OCCC=O)CNC1c2cc([N+](=O)[O-])ccc2OC(C)C1O
InChIInChI=1S/C18H24N2O7/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/h5-7,9,11-12,17-19,22H,3-4,8,10H2,1-2H3/b14-11-
InChIKeyCSMQHYATOOWUJJ-KAMYIIQDSA-N
XLogP1.85
TPSA120.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 51.85
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
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
ethyl N-(3-hydroxy-2-methyl-6-nitro-3,4-dihydro-2H-chromen-4-yl)-N-propylcarbamate
CID 70529718
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-ethylsulfonyl-5-nitro-2,3-dihydro-1-benzofuran-2-ol
CID 102567548
ethyl 6-nitro-2H-1,4-benzoxazine-2-carboxylate
CID 69497347
(3R,4S)-2,2-dimethyl-4-(methylamino)-6-nitro-3,4-dihydrochromen-3-ol
CID 54298060
2-ethoxycarbonyl-5-nitro-1,3-benzodioxole-2-carboxylic acid
CID 66929592
ethyl 4-nitro-2-(3-oxopropyl)benzoate
CID 134644320
ethyl 2-[(2R)-3-methyl-6-nitro-4-oxo-2,3-dihydrochromen-2-yl]acetate
CID 142101225
(3S,4R)-4-amino-2,2-bis(methoxymethyl)-6-nitro-3,4-dihydrochromen-3-ol
CID 10637786
methyl (E)-3-(3-hydroxy-6-nitro-2,3-dihydro-1-benzofuran-2-yl)prop-2-enoate
CID 121003860

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-ethoxy-3-[(3-hydroxy-2-methyl-6-nitro-3,4-dihydro-2H-chromen-4-yl)amino]prop-1-enoxy]propanal?
The IUPAC name of 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) is 3-[(Z)-2-ethoxy-3-[(3-hydroxy-2-methyl-6-nitro-3,4-dihydro-2H-chromen-4-yl)amino]prop-1-enoxy]propanal.
What is the SMILES notation for 3-[(Z)-2-ethoxy-3-[(3-hydroxy-2-methyl-6-nitro-3,4-dihydro-2H-chromen-4-yl)amino]prop-1-enoxy]propanal?
The canonical SMILES for 3-[(Z)-2-ethoxy-3-[(3-hydroxy-2-methyl-6-nitro-3,4-dihydro-2H-chromen-4-yl)amino]prop-1-enoxy]propanal is CCO/C(=C\OCCC=O)CNC1c2cc([N+](=O)[O-])ccc2OC(C)C1O.
What is the InChIKey of 3-[(Z)-2-ethoxy-3-[(3-hydroxy-2-methyl-6-nitro-3,4-dihydro-2H-chromen-4-yl)amino]prop-1-enoxy]propanal?
The InChIKey is CSMQHYATOOWUJJ-KAMYIIQDSA-N. The full InChI is InChI=1S/C18H24N2O7/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/h5-7,9,11-12,17-19,22H,3-4,8,10H2,1-2H3/b14-11-.
What are the key properties of 3-[(Z)-2-ethoxy-3-[(3-hydroxy-2-methyl-6-nitro-3,4-dihydro-2H-chromen-4-yl)amino]prop-1-enoxy]propanal?
3-[(Z)-2-ethoxy-3-[(3-hydroxy-2-methyl-6-nitro-3,4-dihydro-2H-chromen-4-yl)amino]prop-1-enoxy]propanal has a molecular weight of 380.40 g/mol, XLogP of 1.85, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-ethoxy-3-[(3-hydroxy-2-methyl-6-nitro-3,4-dihydro-2H-chromen-4-yl)amino]prop-1-enoxy]propanal is sourced from PubChem (CID 88512527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).