2-methyl-5-[3-(10,10,10-trifluorodecoxy)phenyl]-9H-carbazole-4-carboxylic acid

C30H32F3NO3 — CID 150277072

IUPAC2-methyl-5-[3-(10,10,10-trifluorodecoxy)phenyl]-9H-carbazole-4-carboxylic acid
SMILESCc1cc(C(=O)O)c2c(c1)[nH]c1cccc(-c3cccc(OCCCCCCCCCC(F)(F)F)c3)c12
InChIInChI=1S/C30H32F3NO3/c1-20-17-24(29(35)36)28-26(18-20)34-25-14-10-13-23(27(25)28)21-11-9-12-22(19-21)37-16-8-6-4-2-3-5-7-15-30(31,32)33/h9-14,17-19,34H,2-8,15-16H2,1H3,(H,35,36)
InChIKeyGEUGKHGRSRRMMN-UHFFFAOYSA-N
MW511.58 g/mol
LogP9.06
Rot. Bonds12

About 2-methyl-5-[3-(10,10,10-trifluorodecoxy)phenyl]-9H-carbazole-4-carboxylic acid

2-methyl-5-[3-(10,10,10-trifluorodecoxy)phenyl]-9H-carbazole-4-carboxylic acid (PubChem CID 150277072) has the molecular formula C30H32F3NO3 and a molecular weight of 511.58 g/mol. Its IUPAC name is 2-methyl-5-[3-(10,10,10-trifluorodecoxy)phenyl]-9H-carbazole-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[3-(10,10,10-trifluorodecoxy)phenyl]-9H-carbazole-4-carboxylic acid
PubChem CID150277072
Molecular FormulaC30H32F3NO3
Molecular Weight511.58 g/mol
Exact Mass511.23
IUPAC Name2-methyl-5-[3-(10,10,10-trifluorodecoxy)phenyl]-9H-carbazole-4-carboxylic acid
SMILESCc1cc(C(=O)O)c2c(c1)[nH]c1cccc(-c3cccc(OCCCCCCCCCC(F)(F)F)c3)c12
InChIInChI=1S/C30H32F3NO3/c1-20-17-24(29(35)36)28-26(18-20)34-25-14-10-13-23(27(25)28)21-11-9-12-22(19-21)37-16-8-6-4-2-3-5-7-15-30(31,32)33/h9-14,17-19,34H,2-8,15-16H2,1H3,(H,35,36)
InChIKeyGEUGKHGRSRRMMN-UHFFFAOYSA-N
XLogP9.06
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.58
LogP ≤ 59.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-methyl-5-[3-(10,10,10-trifluorodecoxy)phenyl]-9H-carbazole-4-carboxylic acid?
The IUPAC name of 2-methyl-5-[3-(10,10,10-trifluorodecoxy)phenyl]-9H-carbazole-4-carboxylic acid (CID 150277072) is 2-methyl-5-[3-(10,10,10-trifluorodecoxy)phenyl]-9H-carbazole-4-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[3-(10,10,10-trifluorodecoxy)phenyl]-9H-carbazole-4-carboxylic acid?
The canonical SMILES for 2-methyl-5-[3-(10,10,10-trifluorodecoxy)phenyl]-9H-carbazole-4-carboxylic acid is Cc1cc(C(=O)O)c2c(c1)[nH]c1cccc(-c3cccc(OCCCCCCCCCC(F)(F)F)c3)c12.
What is the InChIKey of 2-methyl-5-[3-(10,10,10-trifluorodecoxy)phenyl]-9H-carbazole-4-carboxylic acid?
The InChIKey is GEUGKHGRSRRMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3NO3/c1-20-17-24(29(35)36)28-26(18-20)34-25-14-10-13-23(27(25)28)21-11-9-12-22(19-21)37-16-8-6-4-2-3-5-7-15-30(31,32)33/h9-14,17-19,34H,2-8,15-16H2,1H3,(H,35,36).
What are the key properties of 2-methyl-5-[3-(10,10,10-trifluorodecoxy)phenyl]-9H-carbazole-4-carboxylic acid?
2-methyl-5-[3-(10,10,10-trifluorodecoxy)phenyl]-9H-carbazole-4-carboxylic acid has a molecular weight of 511.58 g/mol, XLogP of 9.06, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[3-(10,10,10-trifluorodecoxy)phenyl]-9H-carbazole-4-carboxylic acid is sourced from PubChem (CID 150277072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).