2-[(3Z)-6-fluoro-2-methyl-3-[[4-(3-nitrophenoxy)phenyl]methylidene]inden-1-yl]acetic acid

C25H18FNO5 — CID 168854378

IUPAC2-[(3Z)-6-fluoro-2-methyl-3-[[4-(3-nitrophenoxy)phenyl]methylidene]inden-1-yl]acetic acid
SMILESCC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(Oc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C25H18FNO5/c1-15-22(21-10-7-17(26)12-24(21)23(15)14-25(28)29)11-16-5-8-19(9-6-16)32-20-4-2-3-18(13-20)27(30)31/h2-13H,14H2,1H3,(H,28,29)/b22-11-
InChIKeyGQYRXSOAFHZBCV-JJFYIABZSA-N
MW431.42 g/mol
LogP6.33
Rot. Bonds6

About 2-[(3Z)-6-fluoro-2-methyl-3-[[4-(3-nitrophenoxy)phenyl]methylidene]inden-1-yl]acetic acid

2-[(3Z)-6-fluoro-2-methyl-3-[[4-(3-nitrophenoxy)phenyl]methylidene]inden-1-yl]acetic acid (PubChem CID 168854378) has the molecular formula C25H18FNO5 and a molecular weight of 431.42 g/mol. Its IUPAC name is 2-[(3Z)-6-fluoro-2-methyl-3-[[4-(3-nitrophenoxy)phenyl]methylidene]inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3Z)-6-fluoro-2-methyl-3-[[4-(3-nitrophenoxy)phenyl]methylidene]inden-1-yl]acetic acid
PubChem CID168854378
Molecular FormulaC25H18FNO5
Molecular Weight431.42 g/mol
Exact Mass431.12
IUPAC Name2-[(3Z)-6-fluoro-2-methyl-3-[[4-(3-nitrophenoxy)phenyl]methylidene]inden-1-yl]acetic acid
SMILESCC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(Oc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C25H18FNO5/c1-15-22(21-10-7-17(26)12-24(21)23(15)14-25(28)29)11-16-5-8-19(9-6-16)32-20-4-2-3-18(13-20)27(30)31/h2-13H,14H2,1H3,(H,28,29)/b22-11-
InChIKeyGQYRXSOAFHZBCV-JJFYIABZSA-N
XLogP6.33
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.42
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-6-fluoro-2-methyl-3-[[4-(3-nitrophenoxy)phenyl]methylidene]inden-1-yl]acetic acid?
The IUPAC name of 2-[(3Z)-6-fluoro-2-methyl-3-[[4-(3-nitrophenoxy)phenyl]methylidene]inden-1-yl]acetic acid (CID 168854378) is 2-[(3Z)-6-fluoro-2-methyl-3-[[4-(3-nitrophenoxy)phenyl]methylidene]inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(3Z)-6-fluoro-2-methyl-3-[[4-(3-nitrophenoxy)phenyl]methylidene]inden-1-yl]acetic acid?
The canonical SMILES for 2-[(3Z)-6-fluoro-2-methyl-3-[[4-(3-nitrophenoxy)phenyl]methylidene]inden-1-yl]acetic acid is CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(Oc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-[(3Z)-6-fluoro-2-methyl-3-[[4-(3-nitrophenoxy)phenyl]methylidene]inden-1-yl]acetic acid?
The InChIKey is GQYRXSOAFHZBCV-JJFYIABZSA-N. The full InChI is InChI=1S/C25H18FNO5/c1-15-22(21-10-7-17(26)12-24(21)23(15)14-25(28)29)11-16-5-8-19(9-6-16)32-20-4-2-3-18(13-20)27(30)31/h2-13H,14H2,1H3,(H,28,29)/b22-11-.
What are the key properties of 2-[(3Z)-6-fluoro-2-methyl-3-[[4-(3-nitrophenoxy)phenyl]methylidene]inden-1-yl]acetic acid?
2-[(3Z)-6-fluoro-2-methyl-3-[[4-(3-nitrophenoxy)phenyl]methylidene]inden-1-yl]acetic acid has a molecular weight of 431.42 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-6-fluoro-2-methyl-3-[[4-(3-nitrophenoxy)phenyl]methylidene]inden-1-yl]acetic acid is sourced from PubChem (CID 168854378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).