(4-nitrophenyl)methyl N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamate

C18H11F3N2O6 — CID 57335738

IUPAC(4-nitrophenyl)methyl N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamate
SMILESO=C(Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H11F3N2O6/c19-18(20,21)14-8-16(24)29-15-7-11(3-6-13(14)15)22-17(25)28-9-10-1-4-12(5-2-10)23(26)27/h1-8H,9H2,(H,22,25)
InChIKeyNLIDVIOXPDOAKB-UHFFFAOYSA-N
MW408.29 g/mol
LogP4.47
Rot. Bonds4

About (4-nitrophenyl)methyl N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamate

(4-nitrophenyl)methyl N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamate (PubChem CID 57335738) has the molecular formula C18H11F3N2O6 and a molecular weight of 408.29 g/mol. Its IUPAC name is (4-nitrophenyl)methyl N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamate
PubChem CID57335738
Molecular FormulaC18H11F3N2O6
Molecular Weight408.29 g/mol
Exact Mass408.06
IUPAC Name(4-nitrophenyl)methyl N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamate
SMILESO=C(Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H11F3N2O6/c19-18(20,21)14-8-16(24)29-15-7-11(3-6-13(14)15)22-17(25)28-9-10-1-4-12(5-2-10)23(26)27/h1-8H,9H2,(H,22,25)
InChIKeyNLIDVIOXPDOAKB-UHFFFAOYSA-N
XLogP4.47
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.29
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyloxymethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 162464611
(4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyloxymethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 159616098
(4-nitrobenzoyl) (4S,5R,6R)-4-methyl-7-oxo-3-[(E)-3-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyloxy]prop-1-enyl]-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 159185636
(4-nitrophenyl)methyl N-(3-fluorophenyl)carbamate
CID 134125017
(4-nitrophenyl)methyl N-[4-phenyl-2-(trifluoromethyl)quinolin-7-yl]carbamate
CID 170901660
7-hydrazinyl-4-(trifluoromethyl)chromen-2-one
CID 53404250
(4-nitrophenyl)methyl N-dibenzothiophen-2-ylcarbamate
CID 69315801
N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]octanamide
CID 89057127
(4-nitrophenyl)methyl N-[4-(chlorodisulfanyl)phenyl]carbamate
CID 21150662
(4-nitrophenyl)methyl 2-(trifluoromethyl)benzoate
CID 2363210
[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]azanium chloride
CID 163754660
(4-nitrophenyl) N-[3-amino-4-(trifluoromethyl)phenyl]carbamate
CID 121257466

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamate?
The IUPAC name of (4-nitrophenyl)methyl N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamate (CID 57335738) is (4-nitrophenyl)methyl N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamate.
What is the SMILES notation for (4-nitrophenyl)methyl N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamate?
The canonical SMILES for (4-nitrophenyl)methyl N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamate is O=C(Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamate?
The InChIKey is NLIDVIOXPDOAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N2O6/c19-18(20,21)14-8-16(24)29-15-7-11(3-6-13(14)15)22-17(25)28-9-10-1-4-12(5-2-10)23(26)27/h1-8H,9H2,(H,22,25).
What are the key properties of (4-nitrophenyl)methyl N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamate?
(4-nitrophenyl)methyl N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamate has a molecular weight of 408.29 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamate is sourced from PubChem (CID 57335738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).