[4-[(dihydroxyamino)oxymethyl]phenyl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate

C17H17NO7 — CID 89151554

IUPAC[4-[(dihydroxyamino)oxymethyl]phenyl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)Oc2ccc(CON(O)O)cc2)cc1O
InChIInChI=1S/C17H17NO7/c1-23-16-8-4-12(10-15(16)19)5-9-17(20)25-14-6-2-13(3-7-14)11-24-18(21)22/h2-10,19,21-22H,11H2,1H3/b9-5+
InChIKeyRZELLIIJRQBJSQ-WEVVVXLNSA-N
MW347.32 g/mol
LogP2.53
Rot. Bonds7

About [4-[(dihydroxyamino)oxymethyl]phenyl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate

[4-[(dihydroxyamino)oxymethyl]phenyl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate (PubChem CID 89151554) has the molecular formula C17H17NO7 and a molecular weight of 347.32 g/mol. Its IUPAC name is [4-[(dihydroxyamino)oxymethyl]phenyl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[(dihydroxyamino)oxymethyl]phenyl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
PubChem CID89151554
Molecular FormulaC17H17NO7
Molecular Weight347.32 g/mol
Exact Mass347.10
IUPAC Name[4-[(dihydroxyamino)oxymethyl]phenyl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)Oc2ccc(CON(O)O)cc2)cc1O
InChIInChI=1S/C17H17NO7/c1-23-16-8-4-12(10-15(16)19)5-9-17(20)25-14-6-2-13(3-7-14)11-24-18(21)22/h2-10,19,21-22H,11H2,1H3/b9-5+
InChIKeyRZELLIIJRQBJSQ-WEVVVXLNSA-N
XLogP2.53
TPSA108.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-propylphenyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 19184864
(4-methoxyphenyl)methyl 3-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxyphenyl]propanoate
CID 54180163
28-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]octacosyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 163069021
[3-methoxy-4-[2-(4-methoxyphenyl)ethoxy]phenyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 176849426
(4-acetylphenyl) (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 19185071
(Z)-1-(2-hydroxy-4-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 92908968
sodium (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 66849635
(4-methoxyphenyl) (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 18280499
(4-propylphenyl) (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 19207775
(E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 155559259
(4-methoxyphenyl) 3-(3,4-diethoxyphenyl)prop-2-enoate
CID 732910
(4-hydroxy-3-methoxyphenyl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 175420100

Frequently Asked Questions

What is the IUPAC name of [4-[(dihydroxyamino)oxymethyl]phenyl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [4-[(dihydroxyamino)oxymethyl]phenyl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate (CID 89151554) is [4-[(dihydroxyamino)oxymethyl]phenyl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [4-[(dihydroxyamino)oxymethyl]phenyl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [4-[(dihydroxyamino)oxymethyl]phenyl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)Oc2ccc(CON(O)O)cc2)cc1O.
What is the InChIKey of [4-[(dihydroxyamino)oxymethyl]phenyl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?
The InChIKey is RZELLIIJRQBJSQ-WEVVVXLNSA-N. The full InChI is InChI=1S/C17H17NO7/c1-23-16-8-4-12(10-15(16)19)5-9-17(20)25-14-6-2-13(3-7-14)11-24-18(21)22/h2-10,19,21-22H,11H2,1H3/b9-5+.
What are the key properties of [4-[(dihydroxyamino)oxymethyl]phenyl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?
[4-[(dihydroxyamino)oxymethyl]phenyl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate has a molecular weight of 347.32 g/mol, XLogP of 2.53, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(dihydroxyamino)oxymethyl]phenyl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 89151554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).