propyl 2-hydroxy-3-nitro-5-(3-oxo-3-propoxyprop-1-enyl)benzoate

C16H19NO7 — CID 165350703

IUPACpropyl 2-hydroxy-3-nitro-5-(3-oxo-3-propoxyprop-1-enyl)benzoate
SMILESCCCOC(=O)C=Cc1cc(C(=O)OCCC)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H19NO7/c1-3-7-23-14(18)6-5-11-9-12(16(20)24-8-4-2)15(19)13(10-11)17(21)22/h5-6,9-10,19H,3-4,7-8H2,1-2H3
InChIKeyMWWVGYWJQJBUNW-UHFFFAOYSA-N
MW337.33 g/mol
LogP2.83
Rot. Bonds8

About propyl 2-hydroxy-3-nitro-5-(3-oxo-3-propoxyprop-1-enyl)benzoate

propyl 2-hydroxy-3-nitro-5-(3-oxo-3-propoxyprop-1-enyl)benzoate (PubChem CID 165350703) has the molecular formula C16H19NO7 and a molecular weight of 337.33 g/mol. Its IUPAC name is propyl 2-hydroxy-3-nitro-5-(3-oxo-3-propoxyprop-1-enyl)benzoate.

Molecular Properties

Compound Namepropyl 2-hydroxy-3-nitro-5-(3-oxo-3-propoxyprop-1-enyl)benzoate
PubChem CID165350703
Molecular FormulaC16H19NO7
Molecular Weight337.33 g/mol
Exact Mass337.12
IUPAC Namepropyl 2-hydroxy-3-nitro-5-(3-oxo-3-propoxyprop-1-enyl)benzoate
SMILESCCCOC(=O)C=Cc1cc(C(=O)OCCC)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H19NO7/c1-3-7-23-14(18)6-5-11-9-12(16(20)24-8-4-2)15(19)13(10-11)17(21)22/h5-6,9-10,19H,3-4,7-8H2,1-2H3
InChIKeyMWWVGYWJQJBUNW-UHFFFAOYSA-N
XLogP2.83
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

2-phenylethyl 3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoate
CID 75073984
propyl 4-hydroxy-2-nitrobenzoate
CID 154256873
ethyl 3-(4-amino-3-fluoro-5-nitrophenyl)prop-2-enoate
CID 169480797
ethyl 5-bromo-2-hydroxy-3-nitrobenzoate
CID 59497386
methyl 3-(3-formyl-4-hydroxy-5-nitrophenyl)prop-2-enoate
CID 169479660
(Z)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoic acid
CID 10105070
butyl 3-(4-nitrophenyl)prop-2-enoate
CID 53427420
ethyl (E)-3-(3,5-dihydroxyphenyl)prop-2-enoate
CID 131872620
potassium 2-nitro-6-propoxycarbonylbenzoate
CID 139673957
propyl 4-methylsulfanyl-2-nitrobenzoate
CID 15020072
ethyl (Z)-3-(3-ethyl-4-nitrophenyl)prop-2-enoate
CID 134310694
2-O-[(4-methyl-3,5-dinitrophenyl)methyl] 1-O-propyl benzene-1,2-dicarboxylate
CID 91720665

Frequently Asked Questions

What is the IUPAC name of propyl 2-hydroxy-3-nitro-5-(3-oxo-3-propoxyprop-1-enyl)benzoate?
The IUPAC name of propyl 2-hydroxy-3-nitro-5-(3-oxo-3-propoxyprop-1-enyl)benzoate (CID 165350703) is propyl 2-hydroxy-3-nitro-5-(3-oxo-3-propoxyprop-1-enyl)benzoate.
What is the SMILES notation for propyl 2-hydroxy-3-nitro-5-(3-oxo-3-propoxyprop-1-enyl)benzoate?
The canonical SMILES for propyl 2-hydroxy-3-nitro-5-(3-oxo-3-propoxyprop-1-enyl)benzoate is CCCOC(=O)C=Cc1cc(C(=O)OCCC)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of propyl 2-hydroxy-3-nitro-5-(3-oxo-3-propoxyprop-1-enyl)benzoate?
The InChIKey is MWWVGYWJQJBUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO7/c1-3-7-23-14(18)6-5-11-9-12(16(20)24-8-4-2)15(19)13(10-11)17(21)22/h5-6,9-10,19H,3-4,7-8H2,1-2H3.
What are the key properties of propyl 2-hydroxy-3-nitro-5-(3-oxo-3-propoxyprop-1-enyl)benzoate?
propyl 2-hydroxy-3-nitro-5-(3-oxo-3-propoxyprop-1-enyl)benzoate has a molecular weight of 337.33 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-hydroxy-3-nitro-5-(3-oxo-3-propoxyprop-1-enyl)benzoate is sourced from PubChem (CID 165350703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).