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

C26H21FO3 — CID 57339731

IUPAC2-[(3Z)-6-fluoro-2-methyl-3-[(3-phenylmethoxyphenyl)methylidene]inden-1-yl]acetic acid
SMILESCC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C26H21FO3/c1-17-23(22-11-10-20(27)14-25(22)24(17)15-26(28)29)13-19-8-5-9-21(12-19)30-16-18-6-3-2-4-7-18/h2-14H,15-16H2,1H3,(H,28,29)/b23-13-
InChIKeyZGEZSQZWOXTZEK-QRVIBDJDSA-N
MW400.45 g/mol
LogP6.21
Rot. Bonds6

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

2-[(3Z)-6-fluoro-2-methyl-3-[(3-phenylmethoxyphenyl)methylidene]inden-1-yl]acetic acid (PubChem CID 57339731) has the molecular formula C26H21FO3 and a molecular weight of 400.45 g/mol. Its IUPAC name is 2-[(3Z)-6-fluoro-2-methyl-3-[(3-phenylmethoxyphenyl)methylidene]inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3Z)-6-fluoro-2-methyl-3-[(3-phenylmethoxyphenyl)methylidene]inden-1-yl]acetic acid
PubChem CID57339731
Molecular FormulaC26H21FO3
Molecular Weight400.45 g/mol
Exact Mass400.15
IUPAC Name2-[(3Z)-6-fluoro-2-methyl-3-[(3-phenylmethoxyphenyl)methylidene]inden-1-yl]acetic acid
SMILESCC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C26H21FO3/c1-17-23(22-11-10-20(27)14-25(22)24(17)15-26(28)29)13-19-8-5-9-21(12-19)30-16-18-6-3-2-4-7-18/h2-14H,15-16H2,1H3,(H,28,29)/b23-13-
InChIKeyZGEZSQZWOXTZEK-QRVIBDJDSA-N
XLogP6.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.45
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-[(3-phenylmethoxyphenyl)methylidene]inden-1-yl]acetic acid?
The IUPAC name of 2-[(3Z)-6-fluoro-2-methyl-3-[(3-phenylmethoxyphenyl)methylidene]inden-1-yl]acetic acid (CID 57339731) is 2-[(3Z)-6-fluoro-2-methyl-3-[(3-phenylmethoxyphenyl)methylidene]inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(3Z)-6-fluoro-2-methyl-3-[(3-phenylmethoxyphenyl)methylidene]inden-1-yl]acetic acid?
The canonical SMILES for 2-[(3Z)-6-fluoro-2-methyl-3-[(3-phenylmethoxyphenyl)methylidene]inden-1-yl]acetic acid is CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1cccc(OCc2ccccc2)c1.
What is the InChIKey of 2-[(3Z)-6-fluoro-2-methyl-3-[(3-phenylmethoxyphenyl)methylidene]inden-1-yl]acetic acid?
The InChIKey is ZGEZSQZWOXTZEK-QRVIBDJDSA-N. The full InChI is InChI=1S/C26H21FO3/c1-17-23(22-11-10-20(27)14-25(22)24(17)15-26(28)29)13-19-8-5-9-21(12-19)30-16-18-6-3-2-4-7-18/h2-14H,15-16H2,1H3,(H,28,29)/b23-13-.
What are the key properties of 2-[(3Z)-6-fluoro-2-methyl-3-[(3-phenylmethoxyphenyl)methylidene]inden-1-yl]acetic acid?
2-[(3Z)-6-fluoro-2-methyl-3-[(3-phenylmethoxyphenyl)methylidene]inden-1-yl]acetic acid has a molecular weight of 400.45 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-6-fluoro-2-methyl-3-[(3-phenylmethoxyphenyl)methylidene]inden-1-yl]acetic acid is sourced from PubChem (CID 57339731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).