[(2S)-7-methoxy-4-oxo-2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-3-yl] N-(furan-2-ylmethyl)carbamate

C23H18F3NO6 — CID 126480104

IUPAC[(2S)-7-methoxy-4-oxo-2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-3-yl] N-(furan-2-ylmethyl)carbamate
SMILESCOc1ccc2c(c1)O[C@@H](c1cccc(C(F)(F)F)c1)C(OC(=O)NCc1ccco1)C2=O
InChIInChI=1S/C23H18F3NO6/c1-30-15-7-8-17-18(11-15)32-20(13-4-2-5-14(10-13)23(24,25)26)21(19(17)28)33-22(29)27-12-16-6-3-9-31-16/h2-11,20-21H,12H2,1H3,(H,27,29)/t20-,21?/m0/s1
InChIKeyNRYFQQYZGCJVDW-BGERDNNASA-N
MW461.39 g/mol
LogP4.92
Rot. Bonds5

About [(2S)-7-methoxy-4-oxo-2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-3-yl] N-(furan-2-ylmethyl)carbamate

[(2S)-7-methoxy-4-oxo-2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-3-yl] N-(furan-2-ylmethyl)carbamate (PubChem CID 126480104) has the molecular formula C23H18F3NO6 and a molecular weight of 461.39 g/mol. Its IUPAC name is [(2S)-7-methoxy-4-oxo-2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-3-yl] N-(furan-2-ylmethyl)carbamate.

Molecular Properties

Compound Name[(2S)-7-methoxy-4-oxo-2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-3-yl] N-(furan-2-ylmethyl)carbamate
PubChem CID126480104
Molecular FormulaC23H18F3NO6
Molecular Weight461.39 g/mol
Exact Mass461.11
IUPAC Name[(2S)-7-methoxy-4-oxo-2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-3-yl] N-(furan-2-ylmethyl)carbamate
SMILESCOc1ccc2c(c1)O[C@@H](c1cccc(C(F)(F)F)c1)C(OC(=O)NCc1ccco1)C2=O
InChIInChI=1S/C23H18F3NO6/c1-30-15-7-8-17-18(11-15)32-20(13-4-2-5-14(10-13)23(24,25)26)21(19(17)28)33-22(29)27-12-16-6-3-9-31-16/h2-11,20-21H,12H2,1H3,(H,27,29)/t20-,21?/m0/s1
InChIKeyNRYFQQYZGCJVDW-BGERDNNASA-N
XLogP4.92
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-2-[[(2S)-7-methoxy-4-oxo-2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-3-yl]oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 126480029
(2R,3R)-3-hydroxy-7-methoxy-2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-4-one
CID 16758558
ethyl 2-[[(2S)-6-methoxy-2-(3-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]oxycarbonylamino]acetate
CID 126480035
1-(furan-2-ylmethyl)-3-[4-methoxy-2-(trifluoromethyl)phenyl]urea
CID 51082774
N-(furan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 38254434
N-(furan-2-ylmethyl)-2-(3-methoxyphenoxy)propanamide
CID 19203901
N-(furan-2-ylmethyl)-2,4-dimethoxybenzamide
CID 3118683
methyl (6S)-3-ethyl-2-(furan-2-ylmethylimino)-4-methyl-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 135871455
2-(2,5-dimethoxyanilino)-N-(furan-2-ylmethyl)acetamide
CID 54814023
N'-(2,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)oxamide
CID 2247281
[(2S)-2-(1,3-benzodioxol-5-yl)-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 126480114
1-(furan-2-ylmethyl)-3-[(1R)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]urea
CID 124596181

Frequently Asked Questions

What is the IUPAC name of [(2S)-7-methoxy-4-oxo-2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-3-yl] N-(furan-2-ylmethyl)carbamate?
The IUPAC name of [(2S)-7-methoxy-4-oxo-2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-3-yl] N-(furan-2-ylmethyl)carbamate (CID 126480104) is [(2S)-7-methoxy-4-oxo-2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-3-yl] N-(furan-2-ylmethyl)carbamate.
What is the SMILES notation for [(2S)-7-methoxy-4-oxo-2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-3-yl] N-(furan-2-ylmethyl)carbamate?
The canonical SMILES for [(2S)-7-methoxy-4-oxo-2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-3-yl] N-(furan-2-ylmethyl)carbamate is COc1ccc2c(c1)O[C@@H](c1cccc(C(F)(F)F)c1)C(OC(=O)NCc1ccco1)C2=O.
What is the InChIKey of [(2S)-7-methoxy-4-oxo-2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-3-yl] N-(furan-2-ylmethyl)carbamate?
The InChIKey is NRYFQQYZGCJVDW-BGERDNNASA-N. The full InChI is InChI=1S/C23H18F3NO6/c1-30-15-7-8-17-18(11-15)32-20(13-4-2-5-14(10-13)23(24,25)26)21(19(17)28)33-22(29)27-12-16-6-3-9-31-16/h2-11,20-21H,12H2,1H3,(H,27,29)/t20-,21?/m0/s1.
What are the key properties of [(2S)-7-methoxy-4-oxo-2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-3-yl] N-(furan-2-ylmethyl)carbamate?
[(2S)-7-methoxy-4-oxo-2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-3-yl] N-(furan-2-ylmethyl)carbamate has a molecular weight of 461.39 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-7-methoxy-4-oxo-2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-3-yl] N-(furan-2-ylmethyl)carbamate is sourced from PubChem (CID 126480104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).