2-(2-chloro-5-fluorophenyl)imino-8-methoxy-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide

C22H20ClFN2O4 — CID 95185059

IUPAC2-(2-chloro-5-fluorophenyl)imino-8-methoxy-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide
SMILESCOc1cccc2cc(C(=O)NC[C@H]3CCCO3)/c(=N/c3cc(F)ccc3Cl)oc12
InChIInChI=1S/C22H20ClFN2O4/c1-28-19-6-2-4-13-10-16(21(27)25-12-15-5-3-9-29-15)22(30-20(13)19)26-18-11-14(24)7-8-17(18)23/h2,4,6-8,10-11,15H,3,5,9,12H2,1H3,(H,25,27)/b26-22-/t15-/m1/s1
InChIKeyKVIOVBYNDHWBNO-KQYPGELLSA-N
MW430.86 g/mol
LogP4.38
Rot. Bonds5

About 2-(2-chloro-5-fluorophenyl)imino-8-methoxy-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide

2-(2-chloro-5-fluorophenyl)imino-8-methoxy-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide (PubChem CID 95185059) has the molecular formula C22H20ClFN2O4 and a molecular weight of 430.86 g/mol. Its IUPAC name is 2-(2-chloro-5-fluorophenyl)imino-8-methoxy-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide.

Molecular Properties

Compound Name2-(2-chloro-5-fluorophenyl)imino-8-methoxy-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide
PubChem CID95185059
Molecular FormulaC22H20ClFN2O4
Molecular Weight430.86 g/mol
Exact Mass430.11
IUPAC Name2-(2-chloro-5-fluorophenyl)imino-8-methoxy-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide
SMILESCOc1cccc2cc(C(=O)NC[C@H]3CCCO3)/c(=N/c3cc(F)ccc3Cl)oc12
InChIInChI=1S/C22H20ClFN2O4/c1-28-19-6-2-4-13-10-16(21(27)25-12-15-5-3-9-29-15)22(30-20(13)19)26-18-11-14(24)7-8-17(18)23/h2,4,6-8,10-11,15H,3,5,9,12H2,1H3,(H,25,27)/b26-22-/t15-/m1/s1
InChIKeyKVIOVBYNDHWBNO-KQYPGELLSA-N
XLogP4.38
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.86
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-chloro-2-fluorophenyl)imino-8-methoxy-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95185062
2-(3-chloro-2-methylphenyl)imino-8-methoxy-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95185082
2-(3-fluorophenyl)imino-8-methoxy-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95185039
2-(4-fluorophenyl)imino-8-methoxy-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 1135040
2-(4-carbamoylphenyl)imino-8-methoxy-N-(oxolan-2-ylmethyl)chromene-3-carboxamide
CID 51367191
8-methoxy-N-[[(2S)-oxolan-2-yl]methyl]-2-[3-(trifluoromethoxy)phenyl]iminochromene-3-carboxamide
CID 95185070
ethyl 4-[[8-methoxy-3-[[(2S)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate
CID 95185034
ethyl 4-[[8-methoxy-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate
CID 95185035
2-(2,5-dimethoxyphenyl)imino-N-(oxolan-2-ylmethyl)chromene-3-carboxamide
CID 3171568
6-chloro-2-(2,4-dimethoxyphenyl)imino-N-(oxolan-2-ylmethyl)chromene-3-carboxamide
CID 3171582
6-bromo-2-(3-chloro-2-fluorophenyl)imino-N-(oxolan-2-ylmethyl)chromene-3-carboxamide
CID 51366926
6-bromo-2-(2-chlorophenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184810

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-fluorophenyl)imino-8-methoxy-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide?
The IUPAC name of 2-(2-chloro-5-fluorophenyl)imino-8-methoxy-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide (CID 95185059) is 2-(2-chloro-5-fluorophenyl)imino-8-methoxy-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide.
What is the SMILES notation for 2-(2-chloro-5-fluorophenyl)imino-8-methoxy-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide?
The canonical SMILES for 2-(2-chloro-5-fluorophenyl)imino-8-methoxy-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide is COc1cccc2cc(C(=O)NC[C@H]3CCCO3)/c(=N/c3cc(F)ccc3Cl)oc12.
What is the InChIKey of 2-(2-chloro-5-fluorophenyl)imino-8-methoxy-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide?
The InChIKey is KVIOVBYNDHWBNO-KQYPGELLSA-N. The full InChI is InChI=1S/C22H20ClFN2O4/c1-28-19-6-2-4-13-10-16(21(27)25-12-15-5-3-9-29-15)22(30-20(13)19)26-18-11-14(24)7-8-17(18)23/h2,4,6-8,10-11,15H,3,5,9,12H2,1H3,(H,25,27)/b26-22-/t15-/m1/s1.
What are the key properties of 2-(2-chloro-5-fluorophenyl)imino-8-methoxy-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide?
2-(2-chloro-5-fluorophenyl)imino-8-methoxy-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide has a molecular weight of 430.86 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-fluorophenyl)imino-8-methoxy-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide is sourced from PubChem (CID 95185059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).