2-[3-(3-methoxyphenyl)prop-2-enoxyimino]propanoic acid;O-[3-(3-methoxyphenyl)prop-2-enyl]hydroxylamine

C23H28N2O6 — CID 88722895

IUPAC2-[3-(3-methoxyphenyl)prop-2-enoxyimino]propanoic acid;O-[3-(3-methoxyphenyl)prop-2-enyl]hydroxylamine
SMILESCOc1cccc(C=CCON)c1.COc1cccc(C=CCON=C(C)C(=O)O)c1
InChIInChI=1S/C13H15NO4.C10H13NO2/c1-10(13(15)16)14-18-8-4-6-11-5-3-7-12(9-11)17-2;1-12-10-6-2-4-9(8-10)5-3-7-13-11/h3-7,9H,8H2,1-2H3,(H,15,16);2-6,8H,7,11H2,1H3
InChIKeyDTSOZCZXDBFPIG-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.78
Rot. Bonds10

About 2-[3-(3-methoxyphenyl)prop-2-enoxyimino]propanoic acid;O-[3-(3-methoxyphenyl)prop-2-enyl]hydroxylamine

2-[3-(3-methoxyphenyl)prop-2-enoxyimino]propanoic acid;O-[3-(3-methoxyphenyl)prop-2-enyl]hydroxylamine (PubChem CID 88722895) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is 2-[3-(3-methoxyphenyl)prop-2-enoxyimino]propanoic acid;O-[3-(3-methoxyphenyl)prop-2-enyl]hydroxylamine.

Molecular Properties

Compound Name2-[3-(3-methoxyphenyl)prop-2-enoxyimino]propanoic acid;O-[3-(3-methoxyphenyl)prop-2-enyl]hydroxylamine
PubChem CID88722895
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC Name2-[3-(3-methoxyphenyl)prop-2-enoxyimino]propanoic acid;O-[3-(3-methoxyphenyl)prop-2-enyl]hydroxylamine
SMILESCOc1cccc(C=CCON)c1.COc1cccc(C=CCON=C(C)C(=O)O)c1
InChIInChI=1S/C13H15NO4.C10H13NO2/c1-10(13(15)16)14-18-8-4-6-11-5-3-7-12(9-11)17-2;1-12-10-6-2-4-9(8-10)5-3-7-13-11/h3-7,9H,8H2,1-2H3,(H,15,16);2-6,8H,7,11H2,1H3
InChIKeyDTSOZCZXDBFPIG-UHFFFAOYSA-N
XLogP3.78
TPSA112.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-phenylprop-2-enoxyimino)propanoic acid;O-(3-phenylprop-2-enyl)hydroxylamine;hydrochloride
CID 88722523
(2Z)-2-[(E)-3-phenylprop-2-enoxy]iminopropanoic acid
CID 88624450
2-[3-(3-chlorophenyl)prop-2-enoxyimino]propanoic acid
CID 54154875
(2E)-2-[(E)-3-(3-chlorophenyl)prop-2-enoxy]iminopropanoic acid
CID 13041001
[(E)-3-(3-methoxyphenyl)prop-2-enyl] formate
CID 173173536
S-[4-(3-methoxyphenyl)but-3-enyl] ethanethioate
CID 170479718
(Z)-4-(3-methoxyphenyl)-2-oxobut-3-enoic acid
CID 93043949
(E)-6-(3-methoxyphenyl)hex-5-en-3-one
CID 71490780
1-[(E)-but-1-enyl]-3-methoxybenzene
CID 5382989
N-(diaminomethylidene)-3-(3-methoxyphenyl)prop-2-enamide
CID 69436299
(2S,4R)-2-amino-4-[(E)-3-(3-methoxyphenyl)prop-2-enyl]pentanedioic acid
CID 10780042
3-[(E)-2-(3-methoxyphenyl)ethenyl]phenol
CID 11401879

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methoxyphenyl)prop-2-enoxyimino]propanoic acid;O-[3-(3-methoxyphenyl)prop-2-enyl]hydroxylamine?
The IUPAC name of 2-[3-(3-methoxyphenyl)prop-2-enoxyimino]propanoic acid;O-[3-(3-methoxyphenyl)prop-2-enyl]hydroxylamine (CID 88722895) is 2-[3-(3-methoxyphenyl)prop-2-enoxyimino]propanoic acid;O-[3-(3-methoxyphenyl)prop-2-enyl]hydroxylamine.
What is the SMILES notation for 2-[3-(3-methoxyphenyl)prop-2-enoxyimino]propanoic acid;O-[3-(3-methoxyphenyl)prop-2-enyl]hydroxylamine?
The canonical SMILES for 2-[3-(3-methoxyphenyl)prop-2-enoxyimino]propanoic acid;O-[3-(3-methoxyphenyl)prop-2-enyl]hydroxylamine is COc1cccc(C=CCON)c1.COc1cccc(C=CCON=C(C)C(=O)O)c1.
What is the InChIKey of 2-[3-(3-methoxyphenyl)prop-2-enoxyimino]propanoic acid;O-[3-(3-methoxyphenyl)prop-2-enyl]hydroxylamine?
The InChIKey is DTSOZCZXDBFPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4.C10H13NO2/c1-10(13(15)16)14-18-8-4-6-11-5-3-7-12(9-11)17-2;1-12-10-6-2-4-9(8-10)5-3-7-13-11/h3-7,9H,8H2,1-2H3,(H,15,16);2-6,8H,7,11H2,1H3.
What are the key properties of 2-[3-(3-methoxyphenyl)prop-2-enoxyimino]propanoic acid;O-[3-(3-methoxyphenyl)prop-2-enyl]hydroxylamine?
2-[3-(3-methoxyphenyl)prop-2-enoxyimino]propanoic acid;O-[3-(3-methoxyphenyl)prop-2-enyl]hydroxylamine has a molecular weight of 428.49 g/mol, XLogP of 3.78, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methoxyphenyl)prop-2-enoxyimino]propanoic acid;O-[3-(3-methoxyphenyl)prop-2-enyl]hydroxylamine is sourced from PubChem (CID 88722895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).