[2-oxo-4-(trifluoromethyl)chromen-7-yl] (2S)-2-(phenylmethoxycarbonylamino)pentanoate

C23H20F3NO6 — CID 2295438

IUPAC[2-oxo-4-(trifluoromethyl)chromen-7-yl] (2S)-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIInChI=1S/C23H20F3NO6/c1-2-6-18(27-22(30)31-13-14-7-4-3-5-8-14)21(29)32-15-9-10-16-17(23(24,25)26)12-20(28)33-19(16)11-15/h3-5,7-12,18H,2,6,13H2,1H3,(H,27,30)/t18-/m0/s1
InChIKeyYDLHBFSYBALJRS-SFHVURJKSA-N
MW463.41 g/mol
LogP4.81
Rot. Bonds7

About [2-oxo-4-(trifluoromethyl)chromen-7-yl] (2S)-2-(phenylmethoxycarbonylamino)pentanoate

[2-oxo-4-(trifluoromethyl)chromen-7-yl] (2S)-2-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 2295438) has the molecular formula C23H20F3NO6 and a molecular weight of 463.41 g/mol. Its IUPAC name is [2-oxo-4-(trifluoromethyl)chromen-7-yl] (2S)-2-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Name[2-oxo-4-(trifluoromethyl)chromen-7-yl] (2S)-2-(phenylmethoxycarbonylamino)pentanoate
PubChem CID2295438
Molecular FormulaC23H20F3NO6
Molecular Weight463.41 g/mol
Exact Mass463.12
IUPAC Name[2-oxo-4-(trifluoromethyl)chromen-7-yl] (2S)-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIInChI=1S/C23H20F3NO6/c1-2-6-18(27-22(30)31-13-14-7-4-3-5-8-14)21(29)32-15-9-10-16-17(23(24,25)26)12-20(28)33-19(16)11-15/h3-5,7-12,18H,2,6,13H2,1H3,(H,27,30)/t18-/m0/s1
InChIKeyYDLHBFSYBALJRS-SFHVURJKSA-N
XLogP4.81
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.41
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-oxo-4-propylchromen-7-yl) 2-(phenylmethoxycarbonylamino)pentanoate
CID 3745168
(6-oxobenzo[c]chromen-3-yl) 2-(phenylmethoxycarbonylamino)pentanoate
CID 2921184
(4-butyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)butanoate
CID 3722979
[4-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-(phenylmethoxycarbonylamino)hexanoate
CID 4318244
[3-(4-chlorophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4028987
5-[[1-[[3-carboxy-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]propan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid
CID 134692554
(3,4-dimethyl-2-oxochromen-7-yl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 3481991
(2-oxo-4-propylchromen-7-yl) 3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4908796
(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 5180770
(3,6-dichloro-4-methyl-2-oxochromen-7-yl) (2R)-2-(phenylmethoxycarbonylamino)pentanoate
CID 40829705
7-methoxy-4-(trifluoromethyl)chromen-2-one
CID 688586
(3-benzyl-4-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate
CID 3750622

Frequently Asked Questions

What is the IUPAC name of [2-oxo-4-(trifluoromethyl)chromen-7-yl] (2S)-2-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of [2-oxo-4-(trifluoromethyl)chromen-7-yl] (2S)-2-(phenylmethoxycarbonylamino)pentanoate (CID 2295438) is [2-oxo-4-(trifluoromethyl)chromen-7-yl] (2S)-2-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for [2-oxo-4-(trifluoromethyl)chromen-7-yl] (2S)-2-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for [2-oxo-4-(trifluoromethyl)chromen-7-yl] (2S)-2-(phenylmethoxycarbonylamino)pentanoate is CCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(C(F)(F)F)cc(=O)oc2c1.
What is the InChIKey of [2-oxo-4-(trifluoromethyl)chromen-7-yl] (2S)-2-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is YDLHBFSYBALJRS-SFHVURJKSA-N. The full InChI is InChI=1S/C23H20F3NO6/c1-2-6-18(27-22(30)31-13-14-7-4-3-5-8-14)21(29)32-15-9-10-16-17(23(24,25)26)12-20(28)33-19(16)11-15/h3-5,7-12,18H,2,6,13H2,1H3,(H,27,30)/t18-/m0/s1.
What are the key properties of [2-oxo-4-(trifluoromethyl)chromen-7-yl] (2S)-2-(phenylmethoxycarbonylamino)pentanoate?
[2-oxo-4-(trifluoromethyl)chromen-7-yl] (2S)-2-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 463.41 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-4-(trifluoromethyl)chromen-7-yl] (2S)-2-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 2295438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).