(E)-3-[4-[(E)-(4-methoxycarbonylphenyl)methoxyiminomethyl]phenyl]prop-2-enoic acid

C19H17NO5 — CID 87528511

IUPAC(E)-3-[4-[(E)-(4-methoxycarbonylphenyl)methoxyiminomethyl]phenyl]prop-2-enoic acid
SMILESCOC(=O)c1ccc(CO/N=C/c2ccc(/C=C/C(=O)O)cc2)cc1
InChIInChI=1S/C19H17NO5/c1-24-19(23)17-9-6-16(7-10-17)13-25-20-12-15-4-2-14(3-5-15)8-11-18(21)22/h2-12H,13H2,1H3,(H,21,22)/b11-8+,20-12+
InChIKeyQXCXUDXTNACKLN-JOESBUEISA-N
MW339.35 g/mol
LogP3.12
Rot. Bonds7

About (E)-3-[4-[(E)-(4-methoxycarbonylphenyl)methoxyiminomethyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(E)-(4-methoxycarbonylphenyl)methoxyiminomethyl]phenyl]prop-2-enoic acid (PubChem CID 87528511) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is (E)-3-[4-[(E)-(4-methoxycarbonylphenyl)methoxyiminomethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-(4-methoxycarbonylphenyl)methoxyiminomethyl]phenyl]prop-2-enoic acid
PubChem CID87528511
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name(E)-3-[4-[(E)-(4-methoxycarbonylphenyl)methoxyiminomethyl]phenyl]prop-2-enoic acid
SMILESCOC(=O)c1ccc(CO/N=C/c2ccc(/C=C/C(=O)O)cc2)cc1
InChIInChI=1S/C19H17NO5/c1-24-19(23)17-9-6-16(7-10-17)13-25-20-12-15-4-2-14(3-5-15)8-11-18(21)22/h2-12H,13H2,1H3,(H,21,22)/b11-8+,20-12+
InChIKeyQXCXUDXTNACKLN-JOESBUEISA-N
XLogP3.12
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[(E)-(4-methoxycarbonylphenyl)methoxyiminomethyl]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

methyl 4-[(E)-(4-cyanophenyl)methoxyiminomethyl]benzoate
CID 6905546
methyl 4-[[(E)-(2-methoxyphenyl)methylideneamino]oxymethyl]benzoate
CID 6905552
methyl 4-[(E)-(2-chlorophenyl)methoxyiminomethyl]benzoate
CID 6905476
4-O-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylideneamino] 1-O-methyl benzene-1,4-dicarboxylate
CID 140526727
methyl 4-[[4-[[(4-methoxycarbonylphenyl)methylideneamino]methyl]phenyl]methyliminomethyl]benzoate
CID 134959377
methyl 4-[(E)-[2-(4-ethylanilino)-2-oxoethoxy]iminomethyl]benzoate
CID 42967708
methyl 4-[[4-(3-hydroxyiminobut-1-enyl)phenoxy]methyl]benzoate
CID 2880177
methyl 4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzoate
CID 7946008
(E)-4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobut-2-enoic acid
CID 716975
methyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate
CID 82040602
methyl 4-[(E)-[2-oxo-2-(4-propylanilino)ethoxy]iminomethyl]benzoate
CID 24581694
4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-(4-methoxycarbonylphenyl)methoxyiminomethyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-(4-methoxycarbonylphenyl)methoxyiminomethyl]phenyl]prop-2-enoic acid (CID 87528511) is (E)-3-[4-[(E)-(4-methoxycarbonylphenyl)methoxyiminomethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-(4-methoxycarbonylphenyl)methoxyiminomethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-(4-methoxycarbonylphenyl)methoxyiminomethyl]phenyl]prop-2-enoic acid is COC(=O)c1ccc(CO/N=C/c2ccc(/C=C/C(=O)O)cc2)cc1.
What is the InChIKey of (E)-3-[4-[(E)-(4-methoxycarbonylphenyl)methoxyiminomethyl]phenyl]prop-2-enoic acid?
The InChIKey is QXCXUDXTNACKLN-JOESBUEISA-N. The full InChI is InChI=1S/C19H17NO5/c1-24-19(23)17-9-6-16(7-10-17)13-25-20-12-15-4-2-14(3-5-15)8-11-18(21)22/h2-12H,13H2,1H3,(H,21,22)/b11-8+,20-12+.
What are the key properties of (E)-3-[4-[(E)-(4-methoxycarbonylphenyl)methoxyiminomethyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-(4-methoxycarbonylphenyl)methoxyiminomethyl]phenyl]prop-2-enoic acid has a molecular weight of 339.35 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-(4-methoxycarbonylphenyl)methoxyiminomethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 87528511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).