2-[(3E)-3-(9H-fluoren-2-ylmethylidene)-6-fluoroinden-1-yl]acetic acid

C25H17FO2 — CID 70690716

IUPAC2-[(3E)-3-(9H-fluoren-2-ylmethylidene)-6-fluoroinden-1-yl]acetic acid
SMILESO=C(O)CC1=C/C(=C\c2ccc3c(c2)Cc2ccccc2-3)c2ccc(F)cc21
InChIInChI=1S/C25H17FO2/c26-20-6-8-23-18(12-19(13-25(27)28)24(23)14-20)10-15-5-7-22-17(9-15)11-16-3-1-2-4-21(16)22/h1-10,12,14H,11,13H2,(H,27,28)/b18-10+
InChIKeyBZZULLHQJWIHNF-VCHYOVAHSA-N
MW368.41 g/mol
LogP5.81
Rot. Bonds3

About 2-[(3E)-3-(9H-fluoren-2-ylmethylidene)-6-fluoroinden-1-yl]acetic acid

2-[(3E)-3-(9H-fluoren-2-ylmethylidene)-6-fluoroinden-1-yl]acetic acid (PubChem CID 70690716) has the molecular formula C25H17FO2 and a molecular weight of 368.41 g/mol. Its IUPAC name is 2-[(3E)-3-(9H-fluoren-2-ylmethylidene)-6-fluoroinden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3E)-3-(9H-fluoren-2-ylmethylidene)-6-fluoroinden-1-yl]acetic acid
PubChem CID70690716
Molecular FormulaC25H17FO2
Molecular Weight368.41 g/mol
Exact Mass368.12
IUPAC Name2-[(3E)-3-(9H-fluoren-2-ylmethylidene)-6-fluoroinden-1-yl]acetic acid
SMILESO=C(O)CC1=C/C(=C\c2ccc3c(c2)Cc2ccccc2-3)c2ccc(F)cc21
InChIInChI=1S/C25H17FO2/c26-20-6-8-23-18(12-19(13-25(27)28)24(23)14-20)10-15-5-7-22-17(9-15)11-16-3-1-2-4-21(16)22/h1-10,12,14H,11,13H2,(H,27,28)/b18-10+
InChIKeyBZZULLHQJWIHNF-VCHYOVAHSA-N
XLogP5.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.41
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-[(3E)-3-(9H-fluoren-2-ylmethylidene)-6-fluoroinden-1-yl]acetic acid?
The IUPAC name of 2-[(3E)-3-(9H-fluoren-2-ylmethylidene)-6-fluoroinden-1-yl]acetic acid (CID 70690716) is 2-[(3E)-3-(9H-fluoren-2-ylmethylidene)-6-fluoroinden-1-yl]acetic acid.
What is the SMILES notation for 2-[(3E)-3-(9H-fluoren-2-ylmethylidene)-6-fluoroinden-1-yl]acetic acid?
The canonical SMILES for 2-[(3E)-3-(9H-fluoren-2-ylmethylidene)-6-fluoroinden-1-yl]acetic acid is O=C(O)CC1=C/C(=C\c2ccc3c(c2)Cc2ccccc2-3)c2ccc(F)cc21.
What is the InChIKey of 2-[(3E)-3-(9H-fluoren-2-ylmethylidene)-6-fluoroinden-1-yl]acetic acid?
The InChIKey is BZZULLHQJWIHNF-VCHYOVAHSA-N. The full InChI is InChI=1S/C25H17FO2/c26-20-6-8-23-18(12-19(13-25(27)28)24(23)14-20)10-15-5-7-22-17(9-15)11-16-3-1-2-4-21(16)22/h1-10,12,14H,11,13H2,(H,27,28)/b18-10+.
What are the key properties of 2-[(3E)-3-(9H-fluoren-2-ylmethylidene)-6-fluoroinden-1-yl]acetic acid?
2-[(3E)-3-(9H-fluoren-2-ylmethylidene)-6-fluoroinden-1-yl]acetic acid has a molecular weight of 368.41 g/mol, XLogP of 5.81, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-3-(9H-fluoren-2-ylmethylidene)-6-fluoroinden-1-yl]acetic acid is sourced from PubChem (CID 70690716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).