methyl (3S,5S)-3,5-dihydroxy-7-[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]hept-6-enoate

C19H18F3NO7 — CID 57292130

IUPACmethyl (3S,5S)-3,5-dihydroxy-7-[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]hept-6-enoate
SMILESCOC(=O)C[C@@H](O)C[C@H](O)C=Cc1ccc(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])o1
InChIInChI=1S/C19H18F3NO7/c1-29-18(26)10-13(25)9-12(24)3-4-14-5-7-17(30-14)15-6-2-11(19(20,21)22)8-16(15)23(27)28/h2-8,12-13,24-25H,9-10H2,1H3/t12-,13+/m1/s1
InChIKeyVEHFWVSWSCGXIK-OLZOCXBDSA-N
MW429.35 g/mol
LogP3.56
Rot. Bonds8

About methyl (3S,5S)-3,5-dihydroxy-7-[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]hept-6-enoate

methyl (3S,5S)-3,5-dihydroxy-7-[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]hept-6-enoate (PubChem CID 57292130) has the molecular formula C19H18F3NO7 and a molecular weight of 429.35 g/mol. Its IUPAC name is methyl (3S,5S)-3,5-dihydroxy-7-[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]hept-6-enoate.

Molecular Properties

Compound Namemethyl (3S,5S)-3,5-dihydroxy-7-[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]hept-6-enoate
PubChem CID57292130
Molecular FormulaC19H18F3NO7
Molecular Weight429.35 g/mol
Exact Mass429.10
IUPAC Namemethyl (3S,5S)-3,5-dihydroxy-7-[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]hept-6-enoate
SMILESCOC(=O)C[C@@H](O)C[C@H](O)C=Cc1ccc(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])o1
InChIInChI=1S/C19H18F3NO7/c1-29-18(26)10-13(25)9-12(24)3-4-14-5-7-17(30-14)15-6-2-11(19(20,21)22)8-16(15)23(27)28/h2-8,12-13,24-25H,9-10H2,1H3/t12-,13+/m1/s1
InChIKeyVEHFWVSWSCGXIK-OLZOCXBDSA-N
XLogP3.56
TPSA123.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.35
LogP ≤ 53.56
H-Bond Donors ≤ 52
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

2,2-dimethyl-5-[[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-dioxane-4,6-dione
CID 2804326
[[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]thiourea
CID 2804039
5-(4-tert-butyl-2-nitrophenyl)furan-2-carbaldehyde
CID 169331711
3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enoic acid
CID 53395882
(E)-4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-ene-1,2-diol
CID 18757543
methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 2914645
methyl (3R,5S)-3,5-dihydroxy-7-phenylhept-6-enoate
CID 54384932
2-(4-methoxy-2-nitrophenyl)-5-[(E)-2-nitroethenyl]furan
CID 40567403
(E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]prop-2-enehydrazide
CID 91675716
(E)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]prop-2-enehydrazide
CID 91675713
3,3-dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-one
CID 63198876
(E)-N-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 18863909

Frequently Asked Questions

What is the IUPAC name of methyl (3S,5S)-3,5-dihydroxy-7-[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]hept-6-enoate?
The IUPAC name of methyl (3S,5S)-3,5-dihydroxy-7-[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]hept-6-enoate (CID 57292130) is methyl (3S,5S)-3,5-dihydroxy-7-[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]hept-6-enoate.
What is the SMILES notation for methyl (3S,5S)-3,5-dihydroxy-7-[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]hept-6-enoate?
The canonical SMILES for methyl (3S,5S)-3,5-dihydroxy-7-[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]hept-6-enoate is COC(=O)C[C@@H](O)C[C@H](O)C=Cc1ccc(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])o1.
What is the InChIKey of methyl (3S,5S)-3,5-dihydroxy-7-[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]hept-6-enoate?
The InChIKey is VEHFWVSWSCGXIK-OLZOCXBDSA-N. The full InChI is InChI=1S/C19H18F3NO7/c1-29-18(26)10-13(25)9-12(24)3-4-14-5-7-17(30-14)15-6-2-11(19(20,21)22)8-16(15)23(27)28/h2-8,12-13,24-25H,9-10H2,1H3/t12-,13+/m1/s1.
What are the key properties of methyl (3S,5S)-3,5-dihydroxy-7-[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]hept-6-enoate?
methyl (3S,5S)-3,5-dihydroxy-7-[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]hept-6-enoate has a molecular weight of 429.35 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5S)-3,5-dihydroxy-7-[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]hept-6-enoate is sourced from PubChem (CID 57292130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).