[4-(2-methylbutoxy)phenyl] 7-nonoxy-9H-fluorene-2-carboxylate

C34H42O4 — CID 67864070

IUPAC[4-(2-methylbutoxy)phenyl] 7-nonoxy-9H-fluorene-2-carboxylate
SMILESCCCCCCCCCOc1ccc2c(c1)Cc1cc(C(=O)Oc3ccc(OCC(C)CC)cc3)ccc1-2
InChIInChI=1S/C34H42O4/c1-4-6-7-8-9-10-11-20-36-31-17-19-33-28(23-31)22-27-21-26(12-18-32(27)33)34(35)38-30-15-13-29(14-16-30)37-24-25(3)5-2/h12-19,21,23,25H,4-11,20,22,24H2,1-3H3
InChIKeyAWYSQPCWAKKPOY-UHFFFAOYSA-N
MW514.71 g/mol
LogP9.03
Rot. Bonds15

About [4-(2-methylbutoxy)phenyl] 7-nonoxy-9H-fluorene-2-carboxylate

[4-(2-methylbutoxy)phenyl] 7-nonoxy-9H-fluorene-2-carboxylate (PubChem CID 67864070) has the molecular formula C34H42O4 and a molecular weight of 514.71 g/mol. Its IUPAC name is [4-(2-methylbutoxy)phenyl] 7-nonoxy-9H-fluorene-2-carboxylate.

Molecular Properties

Compound Name[4-(2-methylbutoxy)phenyl] 7-nonoxy-9H-fluorene-2-carboxylate
PubChem CID67864070
Molecular FormulaC34H42O4
Molecular Weight514.71 g/mol
Exact Mass514.31
IUPAC Name[4-(2-methylbutoxy)phenyl] 7-nonoxy-9H-fluorene-2-carboxylate
SMILESCCCCCCCCCOc1ccc2c(c1)Cc1cc(C(=O)Oc3ccc(OCC(C)CC)cc3)ccc1-2
InChIInChI=1S/C34H42O4/c1-4-6-7-8-9-10-11-20-36-31-17-19-33-28(23-31)22-27-21-26(12-18-32(27)33)34(35)38-30-15-13-29(14-16-30)37-24-25(3)5-2/h12-19,21,23,25H,4-11,20,22,24H2,1-3H3
InChIKeyAWYSQPCWAKKPOY-UHFFFAOYSA-N
XLogP9.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.71
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-methylbutoxy)phenyl] 7-undecoxy-9H-fluorene-2-carboxylate
CID 67863723
propyl 7-heptoxy-9H-fluorene-2-carboxylate
CID 69416296
7-decoxy-9H-fluorene-2-carboxylic acid
CID 22153912
(4-hexoxyphenyl) 5-(2-methylbutoxy)-2-phenylbenzoate
CID 57004046
(4-octylphenyl) 7-octan-2-yloxy-9H-fluorene-2-carboxylate
CID 54040841
2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylbutoxy)phenyl] 7-nonoxy-9H-fluorene-2-carboxylate?
The IUPAC name of [4-(2-methylbutoxy)phenyl] 7-nonoxy-9H-fluorene-2-carboxylate (CID 67864070) is [4-(2-methylbutoxy)phenyl] 7-nonoxy-9H-fluorene-2-carboxylate.
What is the SMILES notation for [4-(2-methylbutoxy)phenyl] 7-nonoxy-9H-fluorene-2-carboxylate?
The canonical SMILES for [4-(2-methylbutoxy)phenyl] 7-nonoxy-9H-fluorene-2-carboxylate is CCCCCCCCCOc1ccc2c(c1)Cc1cc(C(=O)Oc3ccc(OCC(C)CC)cc3)ccc1-2.
What is the InChIKey of [4-(2-methylbutoxy)phenyl] 7-nonoxy-9H-fluorene-2-carboxylate?
The InChIKey is AWYSQPCWAKKPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42O4/c1-4-6-7-8-9-10-11-20-36-31-17-19-33-28(23-31)22-27-21-26(12-18-32(27)33)34(35)38-30-15-13-29(14-16-30)37-24-25(3)5-2/h12-19,21,23,25H,4-11,20,22,24H2,1-3H3.
What are the key properties of [4-(2-methylbutoxy)phenyl] 7-nonoxy-9H-fluorene-2-carboxylate?
[4-(2-methylbutoxy)phenyl] 7-nonoxy-9H-fluorene-2-carboxylate has a molecular weight of 514.71 g/mol, XLogP of 9.03, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylbutoxy)phenyl] 7-nonoxy-9H-fluorene-2-carboxylate is sourced from PubChem (CID 67864070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).