2-[2-[[3-(ethoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid

C20H21NO5 — CID 123928210

IUPAC2-[2-[[3-(ethoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid
SMILESCCON=Cc1cccc(OCc2ccccc2C(=COC)C(=O)O)c1
InChIInChI=1S/C20H21NO5/c1-3-26-21-12-15-7-6-9-17(11-15)25-13-16-8-4-5-10-18(16)19(14-24-2)20(22)23/h4-12,14H,3,13H2,1-2H3,(H,22,23)
InChIKeyNZIZQNYDIFGHBL-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.71
Rot. Bonds9

About 2-[2-[[3-(ethoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid

2-[2-[[3-(ethoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid (PubChem CID 123928210) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-[2-[[3-(ethoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid.

Molecular Properties

Compound Name2-[2-[[3-(ethoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid
PubChem CID123928210
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name2-[2-[[3-(ethoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid
SMILESCCON=Cc1cccc(OCc2ccccc2C(=COC)C(=O)O)c1
InChIInChI=1S/C20H21NO5/c1-3-26-21-12-15-7-6-9-17(11-15)25-13-16-8-4-5-10-18(16)19(14-24-2)20(22)23/h4-12,14H,3,13H2,1-2H3,(H,22,23)
InChIKeyNZIZQNYDIFGHBL-UHFFFAOYSA-N
XLogP3.71
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-2-[2-[[3-[(E)-ethoxyiminomethyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 88531224
methyl (Z)-3-methoxy-2-[2-[[3-[(E)-2-phenoxyethoxyiminomethyl]phenoxy]methyl]phenyl]prop-2-enoate
CID 88531221
(E)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 70149297
(E)-3-methoxy-2-[2-[(3-propan-2-yloxyphenoxy)methyl]phenyl]prop-2-enoic acid
CID 150400512
2-[2-[[3-[(hydroxyamino)methyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 123619598
(E)-3-methoxy-2-[2-[[3-(2-phenylcyclopropyl)phenoxy]methyl]phenyl]prop-2-enoic acid
CID 70271488
2-[(3-ethoxyphenyl)methylideneamino]oxyacetic acid
CID 77013461
methyl (Z)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 14857815
methyl (E)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 10925060
methyl 3-methoxy-2-[2-[(3-methoxyphenoxy)methyl]phenyl]prop-2-enoate
CID 72740175
methyl (E)-3-methoxy-2-[2-[[3-(phenoxymethyl)phenoxy]methyl]phenyl]prop-2-enoate
CID 14857839
ethane;methyl 3-methoxy-2-[2-[(3-phenoxyphenoxy)methyl]phenyl]prop-2-enoate
CID 91362443

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(ethoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid?
The IUPAC name of 2-[2-[[3-(ethoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid (CID 123928210) is 2-[2-[[3-(ethoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid.
What is the SMILES notation for 2-[2-[[3-(ethoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid?
The canonical SMILES for 2-[2-[[3-(ethoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid is CCON=Cc1cccc(OCc2ccccc2C(=COC)C(=O)O)c1.
What is the InChIKey of 2-[2-[[3-(ethoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid?
The InChIKey is NZIZQNYDIFGHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-3-26-21-12-15-7-6-9-17(11-15)25-13-16-8-4-5-10-18(16)19(14-24-2)20(22)23/h4-12,14H,3,13H2,1-2H3,(H,22,23).
What are the key properties of 2-[2-[[3-(ethoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid?
2-[2-[[3-(ethoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid has a molecular weight of 355.39 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(ethoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid is sourced from PubChem (CID 123928210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).