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

C36H46O4 — CID 67863723

IUPAC[4-(2-methylbutoxy)phenyl] 7-undecoxy-9H-fluorene-2-carboxylate
SMILESCCCCCCCCCCCOc1ccc2c(c1)Cc1cc(C(=O)Oc3ccc(OCC(C)CC)cc3)ccc1-2
InChIInChI=1S/C36H46O4/c1-4-6-7-8-9-10-11-12-13-22-38-33-19-21-35-30(25-33)24-29-23-28(14-20-34(29)35)36(37)40-32-17-15-31(16-18-32)39-26-27(3)5-2/h14-21,23,25,27H,4-13,22,24,26H2,1-3H3
InChIKeyRUNMPZGRIWJSBY-UHFFFAOYSA-N
MW542.76 g/mol
LogP9.81
Rot. Bonds17

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

[4-(2-methylbutoxy)phenyl] 7-undecoxy-9H-fluorene-2-carboxylate (PubChem CID 67863723) has the molecular formula C36H46O4 and a molecular weight of 542.76 g/mol. Its IUPAC name is [4-(2-methylbutoxy)phenyl] 7-undecoxy-9H-fluorene-2-carboxylate.

Molecular Properties

Compound Name[4-(2-methylbutoxy)phenyl] 7-undecoxy-9H-fluorene-2-carboxylate
PubChem CID67863723
Molecular FormulaC36H46O4
Molecular Weight542.76 g/mol
Exact Mass542.34
IUPAC Name[4-(2-methylbutoxy)phenyl] 7-undecoxy-9H-fluorene-2-carboxylate
SMILESCCCCCCCCCCCOc1ccc2c(c1)Cc1cc(C(=O)Oc3ccc(OCC(C)CC)cc3)ccc1-2
InChIInChI=1S/C36H46O4/c1-4-6-7-8-9-10-11-12-13-22-38-33-19-21-35-30(25-33)24-29-23-28(14-20-34(29)35)36(37)40-32-17-15-31(16-18-32)39-26-27(3)5-2/h14-21,23,25,27H,4-13,22,24,26H2,1-3H3
InChIKeyRUNMPZGRIWJSBY-UHFFFAOYSA-N
XLogP9.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.76
LogP ≤ 59.81
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'}

Analyze [4-(2-methylbutoxy)phenyl] 7-undecoxy-9H-fluorene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(2-methylbutoxy)phenyl] 7-nonoxy-9H-fluorene-2-carboxylate
CID 67864070
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-undecoxy-9H-fluorene-2-carboxylate?
The IUPAC name of [4-(2-methylbutoxy)phenyl] 7-undecoxy-9H-fluorene-2-carboxylate (CID 67863723) is [4-(2-methylbutoxy)phenyl] 7-undecoxy-9H-fluorene-2-carboxylate.
What is the SMILES notation for [4-(2-methylbutoxy)phenyl] 7-undecoxy-9H-fluorene-2-carboxylate?
The canonical SMILES for [4-(2-methylbutoxy)phenyl] 7-undecoxy-9H-fluorene-2-carboxylate is CCCCCCCCCCCOc1ccc2c(c1)Cc1cc(C(=O)Oc3ccc(OCC(C)CC)cc3)ccc1-2.
What is the InChIKey of [4-(2-methylbutoxy)phenyl] 7-undecoxy-9H-fluorene-2-carboxylate?
The InChIKey is RUNMPZGRIWJSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46O4/c1-4-6-7-8-9-10-11-12-13-22-38-33-19-21-35-30(25-33)24-29-23-28(14-20-34(29)35)36(37)40-32-17-15-31(16-18-32)39-26-27(3)5-2/h14-21,23,25,27H,4-13,22,24,26H2,1-3H3.
What are the key properties of [4-(2-methylbutoxy)phenyl] 7-undecoxy-9H-fluorene-2-carboxylate?
[4-(2-methylbutoxy)phenyl] 7-undecoxy-9H-fluorene-2-carboxylate has a molecular weight of 542.76 g/mol, XLogP of 9.81, 17 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-undecoxy-9H-fluorene-2-carboxylate is sourced from PubChem (CID 67863723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).