2-[3-methoxy-5-[(E)-2-(4-methoxy-3-nitrophenyl)ethenyl]phenoxy]acetic acid

C18H17NO7 — CID 25050822

IUPAC2-[3-methoxy-5-[(E)-2-(4-methoxy-3-nitrophenyl)ethenyl]phenoxy]acetic acid
SMILESCOc1cc(/C=C/c2ccc(OC)c([N+](=O)[O-])c2)cc(OCC(=O)O)c1
InChIInChI=1S/C18H17NO7/c1-24-14-7-13(8-15(10-14)26-11-18(20)21)4-3-12-5-6-17(25-2)16(9-12)19(22)23/h3-10H,11H2,1-2H3,(H,20,21)/b4-3+
InChIKeyKOPUOONVCXDNSP-ONEGZZNKSA-N
MW359.33 g/mol
LogP3.25
Rot. Bonds8

About 2-[3-methoxy-5-[(E)-2-(4-methoxy-3-nitrophenyl)ethenyl]phenoxy]acetic acid

2-[3-methoxy-5-[(E)-2-(4-methoxy-3-nitrophenyl)ethenyl]phenoxy]acetic acid (PubChem CID 25050822) has the molecular formula C18H17NO7 and a molecular weight of 359.33 g/mol. Its IUPAC name is 2-[3-methoxy-5-[(E)-2-(4-methoxy-3-nitrophenyl)ethenyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-methoxy-5-[(E)-2-(4-methoxy-3-nitrophenyl)ethenyl]phenoxy]acetic acid
PubChem CID25050822
Molecular FormulaC18H17NO7
Molecular Weight359.33 g/mol
Exact Mass359.10
IUPAC Name2-[3-methoxy-5-[(E)-2-(4-methoxy-3-nitrophenyl)ethenyl]phenoxy]acetic acid
SMILESCOc1cc(/C=C/c2ccc(OC)c([N+](=O)[O-])c2)cc(OCC(=O)O)c1
InChIInChI=1S/C18H17NO7/c1-24-14-7-13(8-15(10-14)26-11-18(20)21)4-3-12-5-6-17(25-2)16(9-12)19(22)23/h3-10H,11H2,1-2H3,(H,20,21)/b4-3+
InChIKeyKOPUOONVCXDNSP-ONEGZZNKSA-N
XLogP3.25
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-5-[(E)-2-(4-methoxy-3-nitrophenyl)ethenyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-methoxy-5-[(E)-2-(4-methoxy-3-nitrophenyl)ethenyl]phenoxy]acetic acid (CID 25050822) is 2-[3-methoxy-5-[(E)-2-(4-methoxy-3-nitrophenyl)ethenyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-methoxy-5-[(E)-2-(4-methoxy-3-nitrophenyl)ethenyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-methoxy-5-[(E)-2-(4-methoxy-3-nitrophenyl)ethenyl]phenoxy]acetic acid is COc1cc(/C=C/c2ccc(OC)c([N+](=O)[O-])c2)cc(OCC(=O)O)c1.
What is the InChIKey of 2-[3-methoxy-5-[(E)-2-(4-methoxy-3-nitrophenyl)ethenyl]phenoxy]acetic acid?
The InChIKey is KOPUOONVCXDNSP-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H17NO7/c1-24-14-7-13(8-15(10-14)26-11-18(20)21)4-3-12-5-6-17(25-2)16(9-12)19(22)23/h3-10H,11H2,1-2H3,(H,20,21)/b4-3+.
What are the key properties of 2-[3-methoxy-5-[(E)-2-(4-methoxy-3-nitrophenyl)ethenyl]phenoxy]acetic acid?
2-[3-methoxy-5-[(E)-2-(4-methoxy-3-nitrophenyl)ethenyl]phenoxy]acetic acid has a molecular weight of 359.33 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-5-[(E)-2-(4-methoxy-3-nitrophenyl)ethenyl]phenoxy]acetic acid is sourced from PubChem (CID 25050822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).