2-[3-fluoro-4-(1-oxo-9-pentyl-4-propoxy-3H-benzo[f]isoindol-2-yl)phenyl]acetic acid

C28H30FNO4 — CID 67889680

IUPAC2-[3-fluoro-4-(1-oxo-9-pentyl-4-propoxy-3H-benzo[f]isoindol-2-yl)phenyl]acetic acid
SMILESCCCCCc1c2c(c(OCCC)c3ccccc13)CN(c1ccc(CC(=O)O)cc1F)C2=O
InChIInChI=1S/C28H30FNO4/c1-3-5-6-10-20-19-9-7-8-11-21(19)27(34-14-4-2)22-17-30(28(33)26(20)22)24-13-12-18(15-23(24)29)16-25(31)32/h7-9,11-13,15H,3-6,10,14,16-17H2,1-2H3,(H,31,32)
InChIKeyYVGAGHYJMOHJQN-UHFFFAOYSA-N
MW463.55 g/mol
LogP6.29
Rot. Bonds10

About 2-[3-fluoro-4-(1-oxo-9-pentyl-4-propoxy-3H-benzo[f]isoindol-2-yl)phenyl]acetic acid

2-[3-fluoro-4-(1-oxo-9-pentyl-4-propoxy-3H-benzo[f]isoindol-2-yl)phenyl]acetic acid (PubChem CID 67889680) has the molecular formula C28H30FNO4 and a molecular weight of 463.55 g/mol. Its IUPAC name is 2-[3-fluoro-4-(1-oxo-9-pentyl-4-propoxy-3H-benzo[f]isoindol-2-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-fluoro-4-(1-oxo-9-pentyl-4-propoxy-3H-benzo[f]isoindol-2-yl)phenyl]acetic acid
PubChem CID67889680
Molecular FormulaC28H30FNO4
Molecular Weight463.55 g/mol
Exact Mass463.22
IUPAC Name2-[3-fluoro-4-(1-oxo-9-pentyl-4-propoxy-3H-benzo[f]isoindol-2-yl)phenyl]acetic acid
SMILESCCCCCc1c2c(c(OCCC)c3ccccc13)CN(c1ccc(CC(=O)O)cc1F)C2=O
InChIInChI=1S/C28H30FNO4/c1-3-5-6-10-20-19-9-7-8-11-21(19)27(34-14-4-2)22-17-30(28(33)26(20)22)24-13-12-18(15-23(24)29)16-25(31)32/h7-9,11-13,15H,3-6,10,14,16-17H2,1-2H3,(H,31,32)
InChIKeyYVGAGHYJMOHJQN-UHFFFAOYSA-N
XLogP6.29
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.55
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(1-oxo-9-pentyl-4-propoxy-3H-benzo[f]isoindol-2-yl)phenyl]acetic acid?
The IUPAC name of 2-[3-fluoro-4-(1-oxo-9-pentyl-4-propoxy-3H-benzo[f]isoindol-2-yl)phenyl]acetic acid (CID 67889680) is 2-[3-fluoro-4-(1-oxo-9-pentyl-4-propoxy-3H-benzo[f]isoindol-2-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[3-fluoro-4-(1-oxo-9-pentyl-4-propoxy-3H-benzo[f]isoindol-2-yl)phenyl]acetic acid?
The canonical SMILES for 2-[3-fluoro-4-(1-oxo-9-pentyl-4-propoxy-3H-benzo[f]isoindol-2-yl)phenyl]acetic acid is CCCCCc1c2c(c(OCCC)c3ccccc13)CN(c1ccc(CC(=O)O)cc1F)C2=O.
What is the InChIKey of 2-[3-fluoro-4-(1-oxo-9-pentyl-4-propoxy-3H-benzo[f]isoindol-2-yl)phenyl]acetic acid?
The InChIKey is YVGAGHYJMOHJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FNO4/c1-3-5-6-10-20-19-9-7-8-11-21(19)27(34-14-4-2)22-17-30(28(33)26(20)22)24-13-12-18(15-23(24)29)16-25(31)32/h7-9,11-13,15H,3-6,10,14,16-17H2,1-2H3,(H,31,32).
What are the key properties of 2-[3-fluoro-4-(1-oxo-9-pentyl-4-propoxy-3H-benzo[f]isoindol-2-yl)phenyl]acetic acid?
2-[3-fluoro-4-(1-oxo-9-pentyl-4-propoxy-3H-benzo[f]isoindol-2-yl)phenyl]acetic acid has a molecular weight of 463.55 g/mol, XLogP of 6.29, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(1-oxo-9-pentyl-4-propoxy-3H-benzo[f]isoindol-2-yl)phenyl]acetic acid is sourced from PubChem (CID 67889680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).