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

C22H20ClFN2O3 — CID 95184972

IUPAC6-chloro-2-(4-fluoro-3-methylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
SMILESCc1cc(/N=c2\oc3ccc(Cl)cc3cc2C(=O)NC[C@@H]2CCCO2)ccc1F
InChIInChI=1S/C22H20ClFN2O3/c1-13-9-16(5-6-19(13)24)26-22-18(21(27)25-12-17-3-2-8-28-17)11-14-10-15(23)4-7-20(14)29-22/h4-7,9-11,17H,2-3,8,12H2,1H3,(H,25,27)/b26-22-/t17-/m0/s1
InChIKeyJKPDEBXZQXPPJM-IFMSOTMUSA-N
MW414.86 g/mol
LogP4.67
Rot. Bonds4

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

6-chloro-2-(4-fluoro-3-methylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide (PubChem CID 95184972) has the molecular formula C22H20ClFN2O3 and a molecular weight of 414.86 g/mol. Its IUPAC name is 6-chloro-2-(4-fluoro-3-methylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide.

Molecular Properties

Compound Name6-chloro-2-(4-fluoro-3-methylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
PubChem CID95184972
Molecular FormulaC22H20ClFN2O3
Molecular Weight414.86 g/mol
Exact Mass414.11
IUPAC Name6-chloro-2-(4-fluoro-3-methylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
SMILESCc1cc(/N=c2\oc3ccc(Cl)cc3cc2C(=O)NC[C@@H]2CCCO2)ccc1F
InChIInChI=1S/C22H20ClFN2O3/c1-13-9-16(5-6-19(13)24)26-22-18(21(27)25-12-17-3-2-8-28-17)11-14-10-15(23)4-7-20(14)29-22/h4-7,9-11,17H,2-3,8,12H2,1H3,(H,25,27)/b26-22-/t17-/m0/s1
InChIKeyJKPDEBXZQXPPJM-IFMSOTMUSA-N
XLogP4.67
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.86
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-2-(3,4-dimethylphenyl)imino-N-(oxolan-2-ylmethyl)chromene-3-carboxamide
CID 51366998
6-chloro-2-(5-chloro-2-fluorophenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184990
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
6-chloro-2-(4-chloro-2-fluorophenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184948
6-chloro-2-(4-chloro-2-methylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184968
ethyl 3-[[6-chloro-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate
CID 95184913
6-chloro-2-(2,4-dimethylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184888
6-chloro-2-(2,5-dimethylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184890
6-bromo-2-(3-chloro-4-methylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184848
6-bromo-2-(5-chloro-2-methylphenyl)imino-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184843

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(4-fluoro-3-methylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide?
The IUPAC name of 6-chloro-2-(4-fluoro-3-methylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide (CID 95184972) is 6-chloro-2-(4-fluoro-3-methylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide.
What is the SMILES notation for 6-chloro-2-(4-fluoro-3-methylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide?
The canonical SMILES for 6-chloro-2-(4-fluoro-3-methylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide is Cc1cc(/N=c2\oc3ccc(Cl)cc3cc2C(=O)NC[C@@H]2CCCO2)ccc1F.
What is the InChIKey of 6-chloro-2-(4-fluoro-3-methylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide?
The InChIKey is JKPDEBXZQXPPJM-IFMSOTMUSA-N. The full InChI is InChI=1S/C22H20ClFN2O3/c1-13-9-16(5-6-19(13)24)26-22-18(21(27)25-12-17-3-2-8-28-17)11-14-10-15(23)4-7-20(14)29-22/h4-7,9-11,17H,2-3,8,12H2,1H3,(H,25,27)/b26-22-/t17-/m0/s1.
What are the key properties of 6-chloro-2-(4-fluoro-3-methylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide?
6-chloro-2-(4-fluoro-3-methylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide has a molecular weight of 414.86 g/mol, XLogP of 4.67, 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-fluoro-3-methylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide is sourced from PubChem (CID 95184972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).