2-[3-bromo-4-(3-hydroxy-4,9-dipropoxybenzo[f]isoindol-2-yl)phenyl]acetic acid

C26H26BrNO5 — CID 91598460

IUPAC2-[3-bromo-4-(3-hydroxy-4,9-dipropoxybenzo[f]isoindol-2-yl)phenyl]acetic acid
SMILESCCCOc1c2ccccc2c(OCCC)c2c(O)n(-c3ccc(CC(=O)O)cc3Br)cc12
InChIInChI=1S/C26H26BrNO5/c1-3-11-32-24-17-7-5-6-8-18(17)25(33-12-4-2)23-19(24)15-28(26(23)31)21-10-9-16(13-20(21)27)14-22(29)30/h5-10,13,15,31H,3-4,11-12,14H2,1-2H3,(H,29,30)
InChIKeyNMSYVKNJSSOAQN-UHFFFAOYSA-N
MW512.40 g/mol
LogP6.46
Rot. Bonds9

About 2-[3-bromo-4-(3-hydroxy-4,9-dipropoxybenzo[f]isoindol-2-yl)phenyl]acetic acid

2-[3-bromo-4-(3-hydroxy-4,9-dipropoxybenzo[f]isoindol-2-yl)phenyl]acetic acid (PubChem CID 91598460) has the molecular formula C26H26BrNO5 and a molecular weight of 512.40 g/mol. Its IUPAC name is 2-[3-bromo-4-(3-hydroxy-4,9-dipropoxybenzo[f]isoindol-2-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-bromo-4-(3-hydroxy-4,9-dipropoxybenzo[f]isoindol-2-yl)phenyl]acetic acid
PubChem CID91598460
Molecular FormulaC26H26BrNO5
Molecular Weight512.40 g/mol
Exact Mass511.10
IUPAC Name2-[3-bromo-4-(3-hydroxy-4,9-dipropoxybenzo[f]isoindol-2-yl)phenyl]acetic acid
SMILESCCCOc1c2ccccc2c(OCCC)c2c(O)n(-c3ccc(CC(=O)O)cc3Br)cc12
InChIInChI=1S/C26H26BrNO5/c1-3-11-32-24-17-7-5-6-8-18(17)25(33-12-4-2)23-19(24)15-28(26(23)31)21-10-9-16(13-20(21)27)14-22(29)30/h5-10,13,15,31H,3-4,11-12,14H2,1-2H3,(H,29,30)
InChIKeyNMSYVKNJSSOAQN-UHFFFAOYSA-N
XLogP6.46
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.40
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-(3-hydroxy-4,9-dipropoxybenzo[f]isoindol-2-yl)phenyl]acetic acid?
The IUPAC name of 2-[3-bromo-4-(3-hydroxy-4,9-dipropoxybenzo[f]isoindol-2-yl)phenyl]acetic acid (CID 91598460) is 2-[3-bromo-4-(3-hydroxy-4,9-dipropoxybenzo[f]isoindol-2-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[3-bromo-4-(3-hydroxy-4,9-dipropoxybenzo[f]isoindol-2-yl)phenyl]acetic acid?
The canonical SMILES for 2-[3-bromo-4-(3-hydroxy-4,9-dipropoxybenzo[f]isoindol-2-yl)phenyl]acetic acid is CCCOc1c2ccccc2c(OCCC)c2c(O)n(-c3ccc(CC(=O)O)cc3Br)cc12.
What is the InChIKey of 2-[3-bromo-4-(3-hydroxy-4,9-dipropoxybenzo[f]isoindol-2-yl)phenyl]acetic acid?
The InChIKey is NMSYVKNJSSOAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrNO5/c1-3-11-32-24-17-7-5-6-8-18(17)25(33-12-4-2)23-19(24)15-28(26(23)31)21-10-9-16(13-20(21)27)14-22(29)30/h5-10,13,15,31H,3-4,11-12,14H2,1-2H3,(H,29,30).
What are the key properties of 2-[3-bromo-4-(3-hydroxy-4,9-dipropoxybenzo[f]isoindol-2-yl)phenyl]acetic acid?
2-[3-bromo-4-(3-hydroxy-4,9-dipropoxybenzo[f]isoindol-2-yl)phenyl]acetic acid has a molecular weight of 512.40 g/mol, XLogP of 6.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-(3-hydroxy-4,9-dipropoxybenzo[f]isoindol-2-yl)phenyl]acetic acid is sourced from PubChem (CID 91598460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).