5-[4-[9-(4-propan-2-ylphenyl)fluoren-9-yl]phenoxy]carbonylthiophene-2-carboxylic acid

C34H26O4S — CID 146361919

IUPAC5-[4-[9-(4-propan-2-ylphenyl)fluoren-9-yl]phenoxy]carbonylthiophene-2-carboxylic acid
SMILESCC(C)c1ccc(C2(c3ccc(OC(=O)c4ccc(C(=O)O)s4)cc3)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C34H26O4S/c1-21(2)22-11-13-23(14-12-22)34(28-9-5-3-7-26(28)27-8-4-6-10-29(27)34)24-15-17-25(18-16-24)38-33(37)31-20-19-30(39-31)32(35)36/h3-21H,1-2H3,(H,35,36)
InChIKeyVIFTZWXTTJVHLD-UHFFFAOYSA-N
MW530.65 g/mol
LogP8.15
Rot. Bonds6

About 5-[4-[9-(4-propan-2-ylphenyl)fluoren-9-yl]phenoxy]carbonylthiophene-2-carboxylic acid

5-[4-[9-(4-propan-2-ylphenyl)fluoren-9-yl]phenoxy]carbonylthiophene-2-carboxylic acid (PubChem CID 146361919) has the molecular formula C34H26O4S and a molecular weight of 530.65 g/mol. Its IUPAC name is 5-[4-[9-(4-propan-2-ylphenyl)fluoren-9-yl]phenoxy]carbonylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[9-(4-propan-2-ylphenyl)fluoren-9-yl]phenoxy]carbonylthiophene-2-carboxylic acid
PubChem CID146361919
Molecular FormulaC34H26O4S
Molecular Weight530.65 g/mol
Exact Mass530.16
IUPAC Name5-[4-[9-(4-propan-2-ylphenyl)fluoren-9-yl]phenoxy]carbonylthiophene-2-carboxylic acid
SMILESCC(C)c1ccc(C2(c3ccc(OC(=O)c4ccc(C(=O)O)s4)cc3)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C34H26O4S/c1-21(2)22-11-13-23(14-12-22)34(28-9-5-3-7-26(28)27-8-4-6-10-29(27)34)24-15-17-25(18-16-24)38-33(37)31-20-19-30(39-31)32(35)36/h3-21H,1-2H3,(H,35,36)
InChIKeyVIFTZWXTTJVHLD-UHFFFAOYSA-N
XLogP8.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.65
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[9-(4-propan-2-ylphenyl)fluoren-9-yl]phenoxy]carbonylthiophene-2-carboxylic acid?
The IUPAC name of 5-[4-[9-(4-propan-2-ylphenyl)fluoren-9-yl]phenoxy]carbonylthiophene-2-carboxylic acid (CID 146361919) is 5-[4-[9-(4-propan-2-ylphenyl)fluoren-9-yl]phenoxy]carbonylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-[4-[9-(4-propan-2-ylphenyl)fluoren-9-yl]phenoxy]carbonylthiophene-2-carboxylic acid?
The canonical SMILES for 5-[4-[9-(4-propan-2-ylphenyl)fluoren-9-yl]phenoxy]carbonylthiophene-2-carboxylic acid is CC(C)c1ccc(C2(c3ccc(OC(=O)c4ccc(C(=O)O)s4)cc3)c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 5-[4-[9-(4-propan-2-ylphenyl)fluoren-9-yl]phenoxy]carbonylthiophene-2-carboxylic acid?
The InChIKey is VIFTZWXTTJVHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26O4S/c1-21(2)22-11-13-23(14-12-22)34(28-9-5-3-7-26(28)27-8-4-6-10-29(27)34)24-15-17-25(18-16-24)38-33(37)31-20-19-30(39-31)32(35)36/h3-21H,1-2H3,(H,35,36).
What are the key properties of 5-[4-[9-(4-propan-2-ylphenyl)fluoren-9-yl]phenoxy]carbonylthiophene-2-carboxylic acid?
5-[4-[9-(4-propan-2-ylphenyl)fluoren-9-yl]phenoxy]carbonylthiophene-2-carboxylic acid has a molecular weight of 530.65 g/mol, XLogP of 8.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[9-(4-propan-2-ylphenyl)fluoren-9-yl]phenoxy]carbonylthiophene-2-carboxylic acid is sourced from PubChem (CID 146361919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).