CID 163855325

C20H14ClFIN4O4- — CID 163855325

IUPAC—
SMILESON=C(C1=N[I-]CCO1)c1ccccc1Oc1ncnc(Oc2ccccc2Cl)c1F
InChIInChI=1S/C20H14ClFIN4O4/c21-13-6-2-4-8-15(13)31-19-16(22)18(24-11-25-19)30-14-7-3-1-5-12(14)17(27-28)20-26-23-9-10-29-20/h1-8,11,28H,9-10H2/q-1
InChIKeyNGCQZPHBTUAPMP-UHFFFAOYSA-N
MW555.71 g/mol
LogP1.46
Rot. Bonds6

About CID 163855325

CID 163855325 (PubChem CID 163855325) has the molecular formula C20H14ClFIN4O4- and a molecular weight of 555.71 g/mol.

Molecular Properties

Compound NameCID 163855325
PubChem CID163855325
Molecular FormulaC20H14ClFIN4O4-
Molecular Weight555.71 g/mol
Exact Mass554.97
IUPAC Name—
SMILESON=C(C1=N[I-]CCO1)c1ccccc1Oc1ncnc(Oc2ccccc2Cl)c1F
InChIInChI=1S/C20H14ClFIN4O4/c21-13-6-2-4-8-15(13)31-19-16(22)18(24-11-25-19)30-14-7-3-1-5-12(14)17(27-28)20-26-23-9-10-29-20/h1-8,11,28H,9-10H2/q-1
InChIKeyNGCQZPHBTUAPMP-UHFFFAOYSA-N
XLogP1.46
TPSA98.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.71
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-(5,6-dihydro-1,4,2-dioxazin-3-yl)methylidene]formamide
CID 149338900
4-(2-chlorophenoxy)-5-fluoro-6-methylpyrimidine;[[[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-(5,6-dihydro-1,4,2-dioxazin-3-yl)methylidene]amino]methanol;2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenol
CID 172923498
(E)-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-1-[2-[6-[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenoxy]-5-fluoropyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine
CID 172949839
(E)-1-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-1-[2-[6-(2,3-dimethylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine
CID 20666315
2-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-2-methoxyiminoacetamide
CID 150335348
(1E)-1-[2-[[(E)-[(3E,4E)-3,4-bis(methoxyimino)pentan-2-ylidene]amino]oxymethyl]phenyl]-1-methoxyiminobutan-2-one;1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine;(1E)-1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-1-methoxyiminobutan-2-one
CID 172944184
[2-(2-chlorophenoxy)-3-fluoro-4-pyridinyl]methanol
CID 105383259
4-(2-chlorophenoxy)quinazoline
CID 31538122
4-chloro-6-(2-chlorophenoxy)pyrimidin-5-amine
CID 46172362
(2E)-2-[2-[5-fluoro-6-(2-methylphenoxy)pyrimidin-4-yl]oxyphenyl]-2-methoxyimino-N-methylacetamide
CID 59956522
6-(3-chloro-2-fluorophenoxy)-5-methylpyrimidin-4-amine
CID 116691260
2-(2-chlorophenoxy)-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 55232502

Frequently Asked Questions

What is the IUPAC name of CID 163855325?
The IUPAC name of CID 163855325 (CID 163855325) is not available.
What is the SMILES notation for CID 163855325?
The canonical SMILES for CID 163855325 is ON=C(C1=N[I-]CCO1)c1ccccc1Oc1ncnc(Oc2ccccc2Cl)c1F.
What is the InChIKey of CID 163855325?
The InChIKey is NGCQZPHBTUAPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFIN4O4/c21-13-6-2-4-8-15(13)31-19-16(22)18(24-11-25-19)30-14-7-3-1-5-12(14)17(27-28)20-26-23-9-10-29-20/h1-8,11,28H,9-10H2/q-1.
What are the key properties of CID 163855325?
CID 163855325 has a molecular weight of 555.71 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163855325 is sourced from PubChem (CID 163855325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).