3-[3-[2-(9H-fluoren-1-yl)prop-1-enoxy]propyl]phthalic acid

C27H24O5 — CID 150629934

IUPAC3-[3-[2-(9H-fluoren-1-yl)prop-1-enoxy]propyl]phthalic acid
SMILESCC(=COCCCc1cccc(C(=O)O)c1C(=O)O)c1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C27H24O5/c1-17(20-11-5-12-22-21-10-3-2-7-19(21)15-24(20)22)16-32-14-6-9-18-8-4-13-23(26(28)29)25(18)27(30)31/h2-5,7-8,10-13,16H,6,9,14-15H2,1H3,(H,28,29)(H,30,31)
InChIKeyIXRDSKASLBUCNG-UHFFFAOYSA-N
MW428.48 g/mol
LogP5.66
Rot. Bonds8

About 3-[3-[2-(9H-fluoren-1-yl)prop-1-enoxy]propyl]phthalic acid

3-[3-[2-(9H-fluoren-1-yl)prop-1-enoxy]propyl]phthalic acid (PubChem CID 150629934) has the molecular formula C27H24O5 and a molecular weight of 428.48 g/mol. Its IUPAC name is 3-[3-[2-(9H-fluoren-1-yl)prop-1-enoxy]propyl]phthalic acid.

Molecular Properties

Compound Name3-[3-[2-(9H-fluoren-1-yl)prop-1-enoxy]propyl]phthalic acid
PubChem CID150629934
Molecular FormulaC27H24O5
Molecular Weight428.48 g/mol
Exact Mass428.16
IUPAC Name3-[3-[2-(9H-fluoren-1-yl)prop-1-enoxy]propyl]phthalic acid
SMILESCC(=COCCCc1cccc(C(=O)O)c1C(=O)O)c1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C27H24O5/c1-17(20-11-5-12-22-21-10-3-2-7-19(21)15-24(20)22)16-32-14-6-9-18-8-4-13-23(26(28)29)25(18)27(30)31/h2-5,7-8,10-13,16H,6,9,14-15H2,1H3,(H,28,29)(H,30,31)
InChIKeyIXRDSKASLBUCNG-UHFFFAOYSA-N
XLogP5.66
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.48
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(9H-fluoren-1-yl)prop-1-enoxy]propyl]phthalic acid?
The IUPAC name of 3-[3-[2-(9H-fluoren-1-yl)prop-1-enoxy]propyl]phthalic acid (CID 150629934) is 3-[3-[2-(9H-fluoren-1-yl)prop-1-enoxy]propyl]phthalic acid.
What is the SMILES notation for 3-[3-[2-(9H-fluoren-1-yl)prop-1-enoxy]propyl]phthalic acid?
The canonical SMILES for 3-[3-[2-(9H-fluoren-1-yl)prop-1-enoxy]propyl]phthalic acid is CC(=COCCCc1cccc(C(=O)O)c1C(=O)O)c1cccc2c1Cc1ccccc1-2.
What is the InChIKey of 3-[3-[2-(9H-fluoren-1-yl)prop-1-enoxy]propyl]phthalic acid?
The InChIKey is IXRDSKASLBUCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O5/c1-17(20-11-5-12-22-21-10-3-2-7-19(21)15-24(20)22)16-32-14-6-9-18-8-4-13-23(26(28)29)25(18)27(30)31/h2-5,7-8,10-13,16H,6,9,14-15H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 3-[3-[2-(9H-fluoren-1-yl)prop-1-enoxy]propyl]phthalic acid?
3-[3-[2-(9H-fluoren-1-yl)prop-1-enoxy]propyl]phthalic acid has a molecular weight of 428.48 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(9H-fluoren-1-yl)prop-1-enoxy]propyl]phthalic acid is sourced from PubChem (CID 150629934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).