[3-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrazol-1-yl]-(4-iodophenyl)methanone

C23H15ClFIN2O2 — CID 4314665

IUPAC[3-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrazol-1-yl]-(4-iodophenyl)methanone
SMILESO=C(c1ccc(I)cc1)n1ccc(-c2cccc(OCc3c(F)cccc3Cl)c2)n1
InChIInChI=1S/C23H15ClFIN2O2/c24-20-5-2-6-21(25)19(20)14-30-18-4-1-3-16(13-18)22-11-12-28(27-22)23(29)15-7-9-17(26)10-8-15/h1-13H,14H2
InChIKeySZBLONSMMNFJPU-UHFFFAOYSA-N
MW532.74 g/mol
LogP6.21
Rot. Bonds5

About [3-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrazol-1-yl]-(4-iodophenyl)methanone

[3-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrazol-1-yl]-(4-iodophenyl)methanone (PubChem CID 4314665) has the molecular formula C23H15ClFIN2O2 and a molecular weight of 532.74 g/mol. Its IUPAC name is [3-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrazol-1-yl]-(4-iodophenyl)methanone.

Molecular Properties

Compound Name[3-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrazol-1-yl]-(4-iodophenyl)methanone
PubChem CID4314665
Molecular FormulaC23H15ClFIN2O2
Molecular Weight532.74 g/mol
Exact Mass531.99
IUPAC Name[3-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrazol-1-yl]-(4-iodophenyl)methanone
SMILESO=C(c1ccc(I)cc1)n1ccc(-c2cccc(OCc3c(F)cccc3Cl)c2)n1
InChIInChI=1S/C23H15ClFIN2O2/c24-20-5-2-6-21(25)19(20)14-30-18-4-1-3-16(13-18)22-11-12-28(27-22)23(29)15-7-9-17(26)10-8-15/h1-13H,14H2
InChIKeySZBLONSMMNFJPU-UHFFFAOYSA-N
XLogP6.21
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.74
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrazol-1-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 4268978
1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2,2,2-trifluoroethanone
CID 83950958
1-chloro-3-fluoro-2-[(3-methylphenoxy)methyl]benzene
CID 60627894
3-[(2-chloro-6-fluorophenyl)methoxy]-N-(2-methylpropyl)benzamide
CID 13176414
2-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-1-(oxan-4-yl)imidazole
CID 154566107
1,3-dichloro-2-[(4-iodophenoxy)methyl]benzene
CID 60627529
3-[(2-chloro-6-fluorophenyl)methoxy]-1-sulfanylpyrazole
CID 155217935
2-[(2-chloro-6-fluorophenyl)methoxy]acetic acid
CID 82158643
N-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 20989770
1-[3-[(2-chloro-6-fluorophenyl)methoxy]benzenecarbothioyl]piperidine-4-carboxamide
CID 126202313
2-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 42866122
7-[(2-chloro-6-fluorophenyl)methoxy]naphthalen-2-ol
CID 63549722

Frequently Asked Questions

What is the IUPAC name of [3-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrazol-1-yl]-(4-iodophenyl)methanone?
The IUPAC name of [3-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrazol-1-yl]-(4-iodophenyl)methanone (CID 4314665) is [3-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrazol-1-yl]-(4-iodophenyl)methanone.
What is the SMILES notation for [3-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrazol-1-yl]-(4-iodophenyl)methanone?
The canonical SMILES for [3-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrazol-1-yl]-(4-iodophenyl)methanone is O=C(c1ccc(I)cc1)n1ccc(-c2cccc(OCc3c(F)cccc3Cl)c2)n1.
What is the InChIKey of [3-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrazol-1-yl]-(4-iodophenyl)methanone?
The InChIKey is SZBLONSMMNFJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClFIN2O2/c24-20-5-2-6-21(25)19(20)14-30-18-4-1-3-16(13-18)22-11-12-28(27-22)23(29)15-7-9-17(26)10-8-15/h1-13H,14H2.
What are the key properties of [3-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrazol-1-yl]-(4-iodophenyl)methanone?
[3-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrazol-1-yl]-(4-iodophenyl)methanone has a molecular weight of 532.74 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrazol-1-yl]-(4-iodophenyl)methanone is sourced from PubChem (CID 4314665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).