(4-octylphenyl) 7-octan-2-yloxy-9H-fluorene-2-carboxylate

C36H46O3 — CID 54040841

IUPAC(4-octylphenyl) 7-octan-2-yloxy-9H-fluorene-2-carboxylate
SMILESCCCCCCCCc1ccc(OC(=O)c2ccc3c(c2)Cc2cc(OC(C)CCCCCC)ccc2-3)cc1
InChIInChI=1S/C36H46O3/c1-4-6-8-10-11-13-15-28-16-19-32(20-17-28)39-36(37)29-18-22-34-30(24-29)25-31-26-33(21-23-35(31)34)38-27(3)14-12-9-7-5-2/h16-24,26-27H,4-15,25H2,1-3H3
InChIKeyLMFLWQQIZMQISH-UHFFFAOYSA-N
MW526.76 g/mol
LogP10.12
Rot. Bonds16

About (4-octylphenyl) 7-octan-2-yloxy-9H-fluorene-2-carboxylate

(4-octylphenyl) 7-octan-2-yloxy-9H-fluorene-2-carboxylate (PubChem CID 54040841) has the molecular formula C36H46O3 and a molecular weight of 526.76 g/mol. Its IUPAC name is (4-octylphenyl) 7-octan-2-yloxy-9H-fluorene-2-carboxylate.

Molecular Properties

Compound Name(4-octylphenyl) 7-octan-2-yloxy-9H-fluorene-2-carboxylate
PubChem CID54040841
Molecular FormulaC36H46O3
Molecular Weight526.76 g/mol
Exact Mass526.34
IUPAC Name(4-octylphenyl) 7-octan-2-yloxy-9H-fluorene-2-carboxylate
SMILESCCCCCCCCc1ccc(OC(=O)c2ccc3c(c2)Cc2cc(OC(C)CCCCCC)ccc2-3)cc1
InChIInChI=1S/C36H46O3/c1-4-6-8-10-11-13-15-28-16-19-32(20-17-28)39-36(37)29-18-22-34-30(24-29)25-31-26-33(21-23-35(31)34)38-27(3)14-12-9-7-5-2/h16-24,26-27H,4-15,25H2,1-3H3
InChIKeyLMFLWQQIZMQISH-UHFFFAOYSA-N
XLogP10.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.76
LogP ≤ 510.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl] 4-heptylbenzoate
CID 102071960
[4-(4-octylphenyl)phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102137820
[4-[4-(4-decylphenyl)-2-methylphenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102152801
[4-(3-methylpentyl)phenyl] 4-[(2R)-octan-2-yl]oxybenzoate
CID 67858796
[4-(2-methylbutoxy)phenyl] 7-undecoxy-9H-fluorene-2-carboxylate
CID 67863723
[4-(2-methylbutoxy)phenyl] 7-nonoxy-9H-fluorene-2-carboxylate
CID 67864070
[4-(7-methylnonyl)phenyl] 4-[(2R)-pentan-2-yl]oxybenzoate
CID 67859301
[4-(2-propoxyethyl)phenyl] 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 67925803
(4-pentylphenyl) 4-octan-2-ylbenzoate
CID 158623539
6-(4-heptylphenoxy)heptanoic acid
CID 22902780
6-O-methyl 2-O-(4-pentylphenyl) naphthalene-2,6-dicarboxylate
CID 611612
bis[4-(4-pentylphenoxy)carbonylphenyl] benzene-1,3-dicarboxylate
CID 101117986

Frequently Asked Questions

What is the IUPAC name of (4-octylphenyl) 7-octan-2-yloxy-9H-fluorene-2-carboxylate?
The IUPAC name of (4-octylphenyl) 7-octan-2-yloxy-9H-fluorene-2-carboxylate (CID 54040841) is (4-octylphenyl) 7-octan-2-yloxy-9H-fluorene-2-carboxylate.
What is the SMILES notation for (4-octylphenyl) 7-octan-2-yloxy-9H-fluorene-2-carboxylate?
The canonical SMILES for (4-octylphenyl) 7-octan-2-yloxy-9H-fluorene-2-carboxylate is CCCCCCCCc1ccc(OC(=O)c2ccc3c(c2)Cc2cc(OC(C)CCCCCC)ccc2-3)cc1.
What is the InChIKey of (4-octylphenyl) 7-octan-2-yloxy-9H-fluorene-2-carboxylate?
The InChIKey is LMFLWQQIZMQISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46O3/c1-4-6-8-10-11-13-15-28-16-19-32(20-17-28)39-36(37)29-18-22-34-30(24-29)25-31-26-33(21-23-35(31)34)38-27(3)14-12-9-7-5-2/h16-24,26-27H,4-15,25H2,1-3H3.
What are the key properties of (4-octylphenyl) 7-octan-2-yloxy-9H-fluorene-2-carboxylate?
(4-octylphenyl) 7-octan-2-yloxy-9H-fluorene-2-carboxylate has a molecular weight of 526.76 g/mol, XLogP of 10.12, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-octylphenyl) 7-octan-2-yloxy-9H-fluorene-2-carboxylate is sourced from PubChem (CID 54040841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).