5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-4-iodo-1,2-oxazole-3-carboxylic acid

C24H17ClINO5 — CID 142773781

IUPAC5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-4-iodo-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1noc(-c2cc(Cl)c(OCc3ccccc3)cc2OCc2ccccc2)c1I
InChIInChI=1S/C24H17ClINO5/c25-18-11-17(23-21(26)22(24(28)29)27-32-23)19(30-13-15-7-3-1-4-8-15)12-20(18)31-14-16-9-5-2-6-10-16/h1-12H,13-14H2,(H,28,29)
InChIKeyKAULAFGVRNUWKX-UHFFFAOYSA-N
MW561.76 g/mol
LogP6.46
Rot. Bonds8

About 5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-4-iodo-1,2-oxazole-3-carboxylic acid

5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-4-iodo-1,2-oxazole-3-carboxylic acid (PubChem CID 142773781) has the molecular formula C24H17ClINO5 and a molecular weight of 561.76 g/mol. Its IUPAC name is 5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-4-iodo-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-4-iodo-1,2-oxazole-3-carboxylic acid
PubChem CID142773781
Molecular FormulaC24H17ClINO5
Molecular Weight561.76 g/mol
Exact Mass560.98
IUPAC Name5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-4-iodo-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1noc(-c2cc(Cl)c(OCc3ccccc3)cc2OCc2ccccc2)c1I
InChIInChI=1S/C24H17ClINO5/c25-18-11-17(23-21(26)22(24(28)29)27-32-23)19(30-13-15-7-3-1-4-8-15)12-20(18)31-14-16-9-5-2-6-10-16/h1-12H,13-14H2,(H,28,29)
InChIKeyKAULAFGVRNUWKX-UHFFFAOYSA-N
XLogP6.46
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.76
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-amino-5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxylic acid
CID 123255919
4-amino-5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-1,2-oxazole-3-carboxylic acid
CID 123210670
5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-N-ethyl-4-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 24774440
1-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-1H-pyrazol-4-yl]ethanone
CID 58879171
4-iodo-5-phenyl-1,2-oxazole-3-carboxylic acid
CID 141290012
2-(2,5-dichloro-4-phenylmethoxyphenyl)acetic acid
CID 5002950
4-bromo-N-ethyl-5-[5-(2-fluorophenyl)-2,4-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxamide
CID 24774044
2-[4-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-1H-pyrazol-4-yl]piperazin-1-yl]acetic acid
CID 90823093
5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-3-methyl-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole
CID 145125242
4-ethyl-5-[5-(4-fluorophenyl)-2,4-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxamide
CID 91025622
3-chloro-4-phenylmethoxybenzoic acid;hydrochloride
CID 67898851
3-[5-(5-chloro-4-methyl-2-phenylmethoxyphenyl)-3-methyl-1,2-oxazol-4-yl]benzaldehyde
CID 88981237

Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-4-iodo-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-4-iodo-1,2-oxazole-3-carboxylic acid (CID 142773781) is 5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-4-iodo-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-4-iodo-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-4-iodo-1,2-oxazole-3-carboxylic acid is O=C(O)c1noc(-c2cc(Cl)c(OCc3ccccc3)cc2OCc2ccccc2)c1I.
What is the InChIKey of 5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-4-iodo-1,2-oxazole-3-carboxylic acid?
The InChIKey is KAULAFGVRNUWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClINO5/c25-18-11-17(23-21(26)22(24(28)29)27-32-23)19(30-13-15-7-3-1-4-8-15)12-20(18)31-14-16-9-5-2-6-10-16/h1-12H,13-14H2,(H,28,29).
What are the key properties of 5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-4-iodo-1,2-oxazole-3-carboxylic acid?
5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-4-iodo-1,2-oxazole-3-carboxylic acid has a molecular weight of 561.76 g/mol, XLogP of 6.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-4-iodo-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 142773781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).