2-[2-iodo-6-methoxy-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenoxy]acetic acid

C19H14INO6 — CID 126095539

IUPAC2-[2-iodo-6-methoxy-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenoxy]acetic acid
SMILESCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(I)c1OCC(=O)O
InChIInChI=1S/C19H14INO6/c1-25-15-9-11(8-14(20)18(15)26-10-16(22)23)7-13-17(21-27-19(13)24)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,22,23)/b13-7-
InChIKeyHSZSAJRZLXNQHE-QPEQYQDCSA-N
MW479.23 g/mol
LogP3.11
Rot. Bonds6

About 2-[2-iodo-6-methoxy-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenoxy]acetic acid

2-[2-iodo-6-methoxy-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenoxy]acetic acid (PubChem CID 126095539) has the molecular formula C19H14INO6 and a molecular weight of 479.23 g/mol. Its IUPAC name is 2-[2-iodo-6-methoxy-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-iodo-6-methoxy-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenoxy]acetic acid
PubChem CID126095539
Molecular FormulaC19H14INO6
Molecular Weight479.23 g/mol
Exact Mass478.99
IUPAC Name2-[2-iodo-6-methoxy-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenoxy]acetic acid
SMILESCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(I)c1OCC(=O)O
InChIInChI=1S/C19H14INO6/c1-25-15-9-11(8-14(20)18(15)26-10-16(22)23)7-13-17(21-27-19(13)24)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,22,23)/b13-7-
InChIKeyHSZSAJRZLXNQHE-QPEQYQDCSA-N
XLogP3.11
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.23
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

Analyze 2-[2-iodo-6-methoxy-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenoxy]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

(4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 126085063
(4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 126088336
(4Z)-4-[[3-bromo-5-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 2180993
(4Z)-4-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 126085483
(4Z)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 685684
(4Z)-4-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 126083942
4-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 2934765
2-[2-iodo-6-methoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]acetic acid
CID 21381427
[2-methoxy-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]-6-prop-2-enylphenyl] benzenesulfonate
CID 126084475
(4Z)-4-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 126095625
ethyl 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 168599369
(4Z)-4-[[3-iodo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663801

Frequently Asked Questions

What is the IUPAC name of 2-[2-iodo-6-methoxy-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-iodo-6-methoxy-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenoxy]acetic acid (CID 126095539) is 2-[2-iodo-6-methoxy-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-iodo-6-methoxy-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-iodo-6-methoxy-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenoxy]acetic acid is COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(I)c1OCC(=O)O.
What is the InChIKey of 2-[2-iodo-6-methoxy-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenoxy]acetic acid?
The InChIKey is HSZSAJRZLXNQHE-QPEQYQDCSA-N. The full InChI is InChI=1S/C19H14INO6/c1-25-15-9-11(8-14(20)18(15)26-10-16(22)23)7-13-17(21-27-19(13)24)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,22,23)/b13-7-.
What are the key properties of 2-[2-iodo-6-methoxy-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenoxy]acetic acid?
2-[2-iodo-6-methoxy-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenoxy]acetic acid has a molecular weight of 479.23 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-iodo-6-methoxy-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenoxy]acetic acid is sourced from PubChem (CID 126095539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).