6-chloro-2-(4-chloro-2-fluorophenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide

C21H17Cl2FN2O3 — CID 95184948

IUPAC6-chloro-2-(4-chloro-2-fluorophenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
SMILESO=C(NC[C@@H]1CCCO1)c1cc2cc(Cl)ccc2o/c1=N\c1ccc(Cl)cc1F
InChIInChI=1S/C21H17Cl2FN2O3/c22-13-4-6-19-12(8-13)9-16(20(27)25-11-15-2-1-7-28-15)21(29-19)26-18-5-3-14(23)10-17(18)24/h3-6,8-10,15H,1-2,7,11H2,(H,25,27)/b26-21-/t15-/m0/s1
InChIKeyXZCRFQKVJSIXQB-UZGAPFOWSA-N
MW435.28 g/mol
LogP5.02
Rot. Bonds4

About 6-chloro-2-(4-chloro-2-fluorophenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide

6-chloro-2-(4-chloro-2-fluorophenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide (PubChem CID 95184948) has the molecular formula C21H17Cl2FN2O3 and a molecular weight of 435.28 g/mol. Its IUPAC name is 6-chloro-2-(4-chloro-2-fluorophenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide.

Molecular Properties

Compound Name6-chloro-2-(4-chloro-2-fluorophenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
PubChem CID95184948
Molecular FormulaC21H17Cl2FN2O3
Molecular Weight435.28 g/mol
Exact Mass434.06
IUPAC Name6-chloro-2-(4-chloro-2-fluorophenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
SMILESO=C(NC[C@@H]1CCCO1)c1cc2cc(Cl)ccc2o/c1=N\c1ccc(Cl)cc1F
InChIInChI=1S/C21H17Cl2FN2O3/c22-13-4-6-19-12(8-13)9-16(20(27)25-11-15-2-1-7-28-15)21(29-19)26-18-5-3-14(23)10-17(18)24/h3-6,8-10,15H,1-2,7,11H2,(H,25,27)/b26-21-/t15-/m0/s1
InChIKeyXZCRFQKVJSIXQB-UZGAPFOWSA-N
XLogP5.02
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.28
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-2-(5-chloro-2-fluorophenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184990
6-chloro-2-(4-chloro-2-methylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184968
6-chloro-2-(2,4-dimethylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184888
6-chloro-2-(4-fluoro-3-methylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184972
6-chloro-2-(2,5-dimethylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184890
6-chloro-2-(2,4-dimethoxyphenyl)imino-N-(oxolan-2-ylmethyl)chromene-3-carboxamide
CID 3171582
6-chloro-2-(3,4-dimethylphenyl)imino-N-(oxolan-2-ylmethyl)chromene-3-carboxamide
CID 51366998
6-bromo-2-(5-chloro-2-methylphenyl)imino-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184843
6-chloro-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 862279
6-chloro-N-[[(2R)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenyl)iminochromene-3-carboxamide
CID 95184885
6-chloro-2-(4-methoxyphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184892
methyl 4-[[6-chloro-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate
CID 95184915

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(4-chloro-2-fluorophenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide?
The IUPAC name of 6-chloro-2-(4-chloro-2-fluorophenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide (CID 95184948) is 6-chloro-2-(4-chloro-2-fluorophenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide.
What is the SMILES notation for 6-chloro-2-(4-chloro-2-fluorophenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide?
The canonical SMILES for 6-chloro-2-(4-chloro-2-fluorophenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide is O=C(NC[C@@H]1CCCO1)c1cc2cc(Cl)ccc2o/c1=N\c1ccc(Cl)cc1F.
What is the InChIKey of 6-chloro-2-(4-chloro-2-fluorophenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide?
The InChIKey is XZCRFQKVJSIXQB-UZGAPFOWSA-N. The full InChI is InChI=1S/C21H17Cl2FN2O3/c22-13-4-6-19-12(8-13)9-16(20(27)25-11-15-2-1-7-28-15)21(29-19)26-18-5-3-14(23)10-17(18)24/h3-6,8-10,15H,1-2,7,11H2,(H,25,27)/b26-21-/t15-/m0/s1.
What are the key properties of 6-chloro-2-(4-chloro-2-fluorophenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide?
6-chloro-2-(4-chloro-2-fluorophenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide has a molecular weight of 435.28 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(4-chloro-2-fluorophenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide is sourced from PubChem (CID 95184948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).