2-(9H-fluoren-1-yl)-3-heptyl-4-pentylphenol

C31H38O — CID 150413225

IUPAC2-(9H-fluoren-1-yl)-3-heptyl-4-pentylphenol
SMILESCCCCCCCc1c(CCCCC)ccc(O)c1-c1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C31H38O/c1-3-5-7-8-10-17-26-23(14-9-6-4-2)20-21-30(32)31(26)28-19-13-18-27-25-16-12-11-15-24(25)22-29(27)28/h11-13,15-16,18-21,32H,3-10,14,17,22H2,1-2H3
InChIKeyHGFLRRFIFYGDKM-UHFFFAOYSA-N
MW426.64 g/mol
LogP8.88
Rot. Bonds11

About 2-(9H-fluoren-1-yl)-3-heptyl-4-pentylphenol

2-(9H-fluoren-1-yl)-3-heptyl-4-pentylphenol (PubChem CID 150413225) has the molecular formula C31H38O and a molecular weight of 426.64 g/mol. Its IUPAC name is 2-(9H-fluoren-1-yl)-3-heptyl-4-pentylphenol.

Molecular Properties

Compound Name2-(9H-fluoren-1-yl)-3-heptyl-4-pentylphenol
PubChem CID150413225
Molecular FormulaC31H38O
Molecular Weight426.64 g/mol
Exact Mass426.29
IUPAC Name2-(9H-fluoren-1-yl)-3-heptyl-4-pentylphenol
SMILESCCCCCCCc1c(CCCCC)ccc(O)c1-c1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C31H38O/c1-3-5-7-8-10-17-26-23(14-9-6-4-2)20-21-30(32)31(26)28-19-13-18-27-25-16-12-11-15-24(25)22-29(27)28/h11-13,15-16,18-21,32H,3-10,14,17,22H2,1-2H3
InChIKeyHGFLRRFIFYGDKM-UHFFFAOYSA-N
XLogP8.88
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.64
LogP ≤ 58.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(9H-fluoren-1-yl)-3,4-dioctylphenol
CID 151912824
4-butyl-2-(9H-fluoren-1-yl)-3-octylphenol
CID 150998835
1,2-dihexyl-9H-fluorene
CID 22141601
1-butyl-2-decyl-9H-fluorene
CID 151429799
3,4-dioctyl-9H-fluorene
CID 173498709
2-(9H-fluoren-1-yl)-4-nonylphenol
CID 152722460
4-(9H-fluoren-1-yl)-2,6-dioctadecylphenol
CID 151971202
1,2-dioctyl-9H-fluorene;thiophene
CID 174653713
2-butyl-4-(9H-fluoren-1-yl)phenol
CID 139434152
4-heptyl-3-nonyl-2-phenylphenol
CID 66865847
3-decyl-4-pentyl-2-phenylphenol
CID 66867188
4-dodecyl-1,8-dihydroxy-10H-anthracen-9-one
CID 20542347

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-1-yl)-3-heptyl-4-pentylphenol?
The IUPAC name of 2-(9H-fluoren-1-yl)-3-heptyl-4-pentylphenol (CID 150413225) is 2-(9H-fluoren-1-yl)-3-heptyl-4-pentylphenol.
What is the SMILES notation for 2-(9H-fluoren-1-yl)-3-heptyl-4-pentylphenol?
The canonical SMILES for 2-(9H-fluoren-1-yl)-3-heptyl-4-pentylphenol is CCCCCCCc1c(CCCCC)ccc(O)c1-c1cccc2c1Cc1ccccc1-2.
What is the InChIKey of 2-(9H-fluoren-1-yl)-3-heptyl-4-pentylphenol?
The InChIKey is HGFLRRFIFYGDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38O/c1-3-5-7-8-10-17-26-23(14-9-6-4-2)20-21-30(32)31(26)28-19-13-18-27-25-16-12-11-15-24(25)22-29(27)28/h11-13,15-16,18-21,32H,3-10,14,17,22H2,1-2H3.
What are the key properties of 2-(9H-fluoren-1-yl)-3-heptyl-4-pentylphenol?
2-(9H-fluoren-1-yl)-3-heptyl-4-pentylphenol has a molecular weight of 426.64 g/mol, XLogP of 8.88, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-1-yl)-3-heptyl-4-pentylphenol is sourced from PubChem (CID 150413225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).