8-methoxy-N-[[(2S)-oxolan-2-yl]methyl]-2-[3-(trifluoromethoxy)phenyl]iminochromene-3-carboxamide

C23H21F3N2O5 — CID 95185070

IUPAC8-methoxy-N-[[(2S)-oxolan-2-yl]methyl]-2-[3-(trifluoromethoxy)phenyl]iminochromene-3-carboxamide
SMILESCOc1cccc2cc(C(=O)NC[C@@H]3CCCO3)/c(=N/c3cccc(OC(F)(F)F)c3)oc12
InChIInChI=1S/C23H21F3N2O5/c1-30-19-9-2-5-14-11-18(21(29)27-13-17-8-4-10-31-17)22(32-20(14)19)28-15-6-3-7-16(12-15)33-23(24,25)26/h2-3,5-7,9,11-12,17H,4,8,10,13H2,1H3,(H,27,29)/b28-22-/t17-/m0/s1
InChIKeyMELAUEZQEZLTBV-BXLNZEQQSA-N
MW462.42 g/mol
LogP4.48
Rot. Bonds6

About 8-methoxy-N-[[(2S)-oxolan-2-yl]methyl]-2-[3-(trifluoromethoxy)phenyl]iminochromene-3-carboxamide

8-methoxy-N-[[(2S)-oxolan-2-yl]methyl]-2-[3-(trifluoromethoxy)phenyl]iminochromene-3-carboxamide (PubChem CID 95185070) has the molecular formula C23H21F3N2O5 and a molecular weight of 462.42 g/mol. Its IUPAC name is 8-methoxy-N-[[(2S)-oxolan-2-yl]methyl]-2-[3-(trifluoromethoxy)phenyl]iminochromene-3-carboxamide.

Molecular Properties

Compound Name8-methoxy-N-[[(2S)-oxolan-2-yl]methyl]-2-[3-(trifluoromethoxy)phenyl]iminochromene-3-carboxamide
PubChem CID95185070
Molecular FormulaC23H21F3N2O5
Molecular Weight462.42 g/mol
Exact Mass462.14
IUPAC Name8-methoxy-N-[[(2S)-oxolan-2-yl]methyl]-2-[3-(trifluoromethoxy)phenyl]iminochromene-3-carboxamide
SMILESCOc1cccc2cc(C(=O)NC[C@@H]3CCCO3)/c(=N/c3cccc(OC(F)(F)F)c3)oc12
InChIInChI=1S/C23H21F3N2O5/c1-30-19-9-2-5-14-11-18(21(29)27-13-17-8-4-10-31-17)22(32-20(14)19)28-15-6-3-7-16(12-15)33-23(24,25)26/h2-3,5-7,9,11-12,17H,4,8,10,13H2,1H3,(H,27,29)/b28-22-/t17-/m0/s1
InChIKeyMELAUEZQEZLTBV-BXLNZEQQSA-N
XLogP4.48
TPSA82.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-(3-methoxyphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 1134964
2-(2-chloro-5-fluorophenyl)imino-8-methoxy-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95185059
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-(2,5-dimethoxyphenyl)imino-N-(oxolan-2-ylmethyl)chromene-3-carboxamide
CID 3171568
2-(3-fluoro-4-methoxyphenyl)imino-7-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 136777862
7-hydroxy-N-[[(2S)-oxolan-2-yl]methyl]-2-[3-(trifluoromethyl)phenyl]iminochromene-3-carboxamide
CID 136777825

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-N-[[(2S)-oxolan-2-yl]methyl]-2-[3-(trifluoromethoxy)phenyl]iminochromene-3-carboxamide?
The IUPAC name of 8-methoxy-N-[[(2S)-oxolan-2-yl]methyl]-2-[3-(trifluoromethoxy)phenyl]iminochromene-3-carboxamide (CID 95185070) is 8-methoxy-N-[[(2S)-oxolan-2-yl]methyl]-2-[3-(trifluoromethoxy)phenyl]iminochromene-3-carboxamide.
What is the SMILES notation for 8-methoxy-N-[[(2S)-oxolan-2-yl]methyl]-2-[3-(trifluoromethoxy)phenyl]iminochromene-3-carboxamide?
The canonical SMILES for 8-methoxy-N-[[(2S)-oxolan-2-yl]methyl]-2-[3-(trifluoromethoxy)phenyl]iminochromene-3-carboxamide is COc1cccc2cc(C(=O)NC[C@@H]3CCCO3)/c(=N/c3cccc(OC(F)(F)F)c3)oc12.
What is the InChIKey of 8-methoxy-N-[[(2S)-oxolan-2-yl]methyl]-2-[3-(trifluoromethoxy)phenyl]iminochromene-3-carboxamide?
The InChIKey is MELAUEZQEZLTBV-BXLNZEQQSA-N. The full InChI is InChI=1S/C23H21F3N2O5/c1-30-19-9-2-5-14-11-18(21(29)27-13-17-8-4-10-31-17)22(32-20(14)19)28-15-6-3-7-16(12-15)33-23(24,25)26/h2-3,5-7,9,11-12,17H,4,8,10,13H2,1H3,(H,27,29)/b28-22-/t17-/m0/s1.
What are the key properties of 8-methoxy-N-[[(2S)-oxolan-2-yl]methyl]-2-[3-(trifluoromethoxy)phenyl]iminochromene-3-carboxamide?
8-methoxy-N-[[(2S)-oxolan-2-yl]methyl]-2-[3-(trifluoromethoxy)phenyl]iminochromene-3-carboxamide has a molecular weight of 462.42 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-N-[[(2S)-oxolan-2-yl]methyl]-2-[3-(trifluoromethoxy)phenyl]iminochromene-3-carboxamide is sourced from PubChem (CID 95185070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).