ethane;[2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoate;methane

C31H29ClF2N2O6 — CID 144729150

IUPACethane;[2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoate;methane
SMILESC.CC.O=C(COC(=O)C(Cc1ccc(F)cc1)n1ccc(-c2cc(Cl)ccc2[N+](=O)[O-])cc1=O)c1ccc(F)cc1
InChIInChI=1S/C28H19ClF2N2O6.C2H6.CH4/c29-20-5-10-24(33(37)38)23(15-20)19-11-12-32(27(35)14-19)25(13-17-1-6-21(30)7-2-17)28(36)39-16-26(34)18-3-8-22(31)9-4-18;1-2;/h1-12,14-15,25H,13,16H2;1-2H3;1H4
InChIKeyNUIJXJDRBTYBCC-UHFFFAOYSA-N
MW599.03 g/mol
LogP7.23
Rot. Bonds9

About ethane;[2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoate;methane

ethane;[2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoate;methane (PubChem CID 144729150) has the molecular formula C31H29ClF2N2O6 and a molecular weight of 599.03 g/mol. Its IUPAC name is ethane;[2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoate;methane.

Molecular Properties

Compound Nameethane;[2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoate;methane
PubChem CID144729150
Molecular FormulaC31H29ClF2N2O6
Molecular Weight599.03 g/mol
Exact Mass598.17
IUPAC Nameethane;[2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoate;methane
SMILESC.CC.O=C(COC(=O)C(Cc1ccc(F)cc1)n1ccc(-c2cc(Cl)ccc2[N+](=O)[O-])cc1=O)c1ccc(F)cc1
InChIInChI=1S/C28H19ClF2N2O6.C2H6.CH4/c29-20-5-10-24(33(37)38)23(15-20)19-11-12-32(27(35)14-19)25(13-17-1-6-21(30)7-2-17)28(36)39-16-26(34)18-3-8-22(31)9-4-18;1-2;/h1-12,14-15,25H,13,16H2;1-2H3;1H4
InChIKeyNUIJXJDRBTYBCC-UHFFFAOYSA-N
XLogP7.23
TPSA108.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.03
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoate
CID 86301385
4-fluoro-N'-[3-(4-fluorophenyl)-2-[4-(5-methyl-2-nitrophenyl)-2-oxo-1-pyridinyl]propanoyl]benzohydrazide
CID 144729157
tert-butyl 3-amino-4-[[2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzoate
CID 86300784
[2-(4-chlorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 2901035
4-(5-chloro-2-nitrophenyl)-1-[1-oxo-3-phenyl-1-(2-pyridin-3-ylpiperidin-1-yl)propan-2-yl]pyridin-2-one
CID 86299898
2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-phenylpropanehydrazide;methyl 4-[[3-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-2-oxo-4-phenylbutyl]carbamoyl]benzoate;methyl 4-[5-[1-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]benzoate
CID 158435858
[2-(4-fluorophenyl)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 3820243
1-(5-chloro-2-nitrophenyl)-3-(4-fluorophenyl)propan-2-amine
CID 79556514
[2-(4-fluorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2714915
[2-(4-fluorophenyl)-2-oxoethyl] (2R)-3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate
CID 2292752
4-[3-[4-(5-chloro-2-nitrophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid
CID 147601345
[2-(4-fluorophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 3751012

Frequently Asked Questions

What is the IUPAC name of ethane;[2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoate;methane?
The IUPAC name of ethane;[2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoate;methane (CID 144729150) is ethane;[2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoate;methane.
What is the SMILES notation for ethane;[2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoate;methane?
The canonical SMILES for ethane;[2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoate;methane is C.CC.O=C(COC(=O)C(Cc1ccc(F)cc1)n1ccc(-c2cc(Cl)ccc2[N+](=O)[O-])cc1=O)c1ccc(F)cc1.
What is the InChIKey of ethane;[2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoate;methane?
The InChIKey is NUIJXJDRBTYBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClF2N2O6.C2H6.CH4/c29-20-5-10-24(33(37)38)23(15-20)19-11-12-32(27(35)14-19)25(13-17-1-6-21(30)7-2-17)28(36)39-16-26(34)18-3-8-22(31)9-4-18;1-2;/h1-12,14-15,25H,13,16H2;1-2H3;1H4.
What are the key properties of ethane;[2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoate;methane?
ethane;[2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoate;methane has a molecular weight of 599.03 g/mol, XLogP of 7.23, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoate;methane is sourced from PubChem (CID 144729150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).