3-methoxy-2-[2-[[2-methyl-4-(nitrosomethyl)phenoxy]methyl]phenyl]prop-2-enoic acid

C19H19NO5 — CID 123514267

IUPAC3-methoxy-2-[2-[[2-methyl-4-(nitrosomethyl)phenoxy]methyl]phenyl]prop-2-enoic acid
SMILESCOC=C(C(=O)O)c1ccccc1COc1ccc(CN=O)cc1C
InChIInChI=1S/C19H19NO5/c1-13-9-14(10-20-23)7-8-18(13)25-11-15-5-3-4-6-16(15)17(12-24-2)19(21)22/h3-9,12H,10-11H2,1-2H3,(H,21,22)
InChIKeyLIFLNDCPBNVOQC-UHFFFAOYSA-N
MW341.36 g/mol
LogP3.91
Rot. Bonds8

About 3-methoxy-2-[2-[[2-methyl-4-(nitrosomethyl)phenoxy]methyl]phenyl]prop-2-enoic acid

3-methoxy-2-[2-[[2-methyl-4-(nitrosomethyl)phenoxy]methyl]phenyl]prop-2-enoic acid (PubChem CID 123514267) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is 3-methoxy-2-[2-[[2-methyl-4-(nitrosomethyl)phenoxy]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-methoxy-2-[2-[[2-methyl-4-(nitrosomethyl)phenoxy]methyl]phenyl]prop-2-enoic acid
PubChem CID123514267
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name3-methoxy-2-[2-[[2-methyl-4-(nitrosomethyl)phenoxy]methyl]phenyl]prop-2-enoic acid
SMILESCOC=C(C(=O)O)c1ccccc1COc1ccc(CN=O)cc1C
InChIInChI=1S/C19H19NO5/c1-13-9-14(10-20-23)7-8-18(13)25-11-15-5-3-4-6-16(15)17(12-24-2)19(21)22/h3-9,12H,10-11H2,1-2H3,(H,21,22)
InChIKeyLIFLNDCPBNVOQC-UHFFFAOYSA-N
XLogP3.91
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[2-[[2-methyl-4-(nitrosomethyl)phenoxy]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-methoxy-2-[2-[[2-methyl-4-(nitrosomethyl)phenoxy]methyl]phenyl]prop-2-enoic acid (CID 123514267) is 3-methoxy-2-[2-[[2-methyl-4-(nitrosomethyl)phenoxy]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-methoxy-2-[2-[[2-methyl-4-(nitrosomethyl)phenoxy]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-methoxy-2-[2-[[2-methyl-4-(nitrosomethyl)phenoxy]methyl]phenyl]prop-2-enoic acid is COC=C(C(=O)O)c1ccccc1COc1ccc(CN=O)cc1C.
What is the InChIKey of 3-methoxy-2-[2-[[2-methyl-4-(nitrosomethyl)phenoxy]methyl]phenyl]prop-2-enoic acid?
The InChIKey is LIFLNDCPBNVOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5/c1-13-9-14(10-20-23)7-8-18(13)25-11-15-5-3-4-6-16(15)17(12-24-2)19(21)22/h3-9,12H,10-11H2,1-2H3,(H,21,22).
What are the key properties of 3-methoxy-2-[2-[[2-methyl-4-(nitrosomethyl)phenoxy]methyl]phenyl]prop-2-enoic acid?
3-methoxy-2-[2-[[2-methyl-4-(nitrosomethyl)phenoxy]methyl]phenyl]prop-2-enoic acid has a molecular weight of 341.36 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[2-[[2-methyl-4-(nitrosomethyl)phenoxy]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 123514267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).