[4-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]phenyl]methyl nitrate

C17H16N2O6 — CID 11484707

IUPAC[4-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]phenyl]methyl nitrate
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc(CO[N+](=O)[O-])cc2)cc1O
InChIInChI=1S/C17H16N2O6/c1-24-16-8-4-12(10-15(16)20)5-9-17(21)18-14-6-2-13(3-7-14)11-25-19(22)23/h2-10,20H,11H2,1H3,(H,18,21)/b9-5+
InChIKeyVYULJKSXQBSVOR-WEVVVXLNSA-N
MW344.32 g/mol
LogP2.76
Rot. Bonds7

About [4-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]phenyl]methyl nitrate

[4-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]phenyl]methyl nitrate (PubChem CID 11484707) has the molecular formula C17H16N2O6 and a molecular weight of 344.32 g/mol. Its IUPAC name is [4-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]phenyl]methyl nitrate.

Molecular Properties

Compound Name[4-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]phenyl]methyl nitrate
PubChem CID11484707
Molecular FormulaC17H16N2O6
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC Name[4-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]phenyl]methyl nitrate
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc(CO[N+](=O)[O-])cc2)cc1O
InChIInChI=1S/C17H16N2O6/c1-24-16-8-4-12(10-15(16)20)5-9-17(21)18-14-6-2-13(3-7-14)11-25-19(22)23/h2-10,20H,11H2,1H3,(H,18,21)/b9-5+
InChIKeyVYULJKSXQBSVOR-WEVVVXLNSA-N
XLogP2.76
TPSA110.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]methyl nitrate
CID 11222061
3-(3,4-dimethoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 3475022
(E)-3-(3-hydroxy-4-methoxyphenyl)-N-(3-phenylmethoxyphenyl)prop-2-enamide
CID 45376472
(E)-3-(4-hydroxyphenyl)-N-(4-methoxy-3-nitrophenyl)prop-2-enamide
CID 84552248
N-(4-acetamidophenyl)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 3454977
(E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 155559259
(E)-N-(3-chlorophenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
CID 45376337
3-[4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]phenyl]propanoic acid
CID 155521354
(E)-N-(4-ethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188948
(E)-3-(4-hexoxy-3-methoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 102534554
(E)-3-(3-methoxy-4-pentoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 19165851
(E)-3-(3-hydroxy-4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 45376474

Frequently Asked Questions

What is the IUPAC name of [4-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]phenyl]methyl nitrate?
The IUPAC name of [4-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]phenyl]methyl nitrate (CID 11484707) is [4-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]phenyl]methyl nitrate.
What is the SMILES notation for [4-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]phenyl]methyl nitrate?
The canonical SMILES for [4-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]phenyl]methyl nitrate is COc1ccc(/C=C/C(=O)Nc2ccc(CO[N+](=O)[O-])cc2)cc1O.
What is the InChIKey of [4-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]phenyl]methyl nitrate?
The InChIKey is VYULJKSXQBSVOR-WEVVVXLNSA-N. The full InChI is InChI=1S/C17H16N2O6/c1-24-16-8-4-12(10-15(16)20)5-9-17(21)18-14-6-2-13(3-7-14)11-25-19(22)23/h2-10,20H,11H2,1H3,(H,18,21)/b9-5+.
What are the key properties of [4-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]phenyl]methyl nitrate?
[4-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]phenyl]methyl nitrate has a molecular weight of 344.32 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]phenyl]methyl nitrate is sourced from PubChem (CID 11484707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).