(4-hexoxyphenyl) 5-(2-methylbutoxy)-2-phenylbenzoate

C30H36O4 — CID 57004046

IUPAC(4-hexoxyphenyl) 5-(2-methylbutoxy)-2-phenylbenzoate
SMILESCCCCCCOc1ccc(OC(=O)c2cc(OCC(C)CC)ccc2-c2ccccc2)cc1
InChIInChI=1S/C30H36O4/c1-4-6-7-11-20-32-25-14-16-26(17-15-25)34-30(31)29-21-27(33-22-23(3)5-2)18-19-28(29)24-12-9-8-10-13-24/h8-10,12-19,21,23H,4-7,11,20,22H2,1-3H3
InChIKeyLUBNJHSKRBJQLY-UHFFFAOYSA-N
MW460.61 g/mol
LogP7.96
Rot. Bonds13

About (4-hexoxyphenyl) 5-(2-methylbutoxy)-2-phenylbenzoate

(4-hexoxyphenyl) 5-(2-methylbutoxy)-2-phenylbenzoate (PubChem CID 57004046) has the molecular formula C30H36O4 and a molecular weight of 460.61 g/mol. Its IUPAC name is (4-hexoxyphenyl) 5-(2-methylbutoxy)-2-phenylbenzoate.

Molecular Properties

Compound Name(4-hexoxyphenyl) 5-(2-methylbutoxy)-2-phenylbenzoate
PubChem CID57004046
Molecular FormulaC30H36O4
Molecular Weight460.61 g/mol
Exact Mass460.26
IUPAC Name(4-hexoxyphenyl) 5-(2-methylbutoxy)-2-phenylbenzoate
SMILESCCCCCCOc1ccc(OC(=O)c2cc(OCC(C)CC)ccc2-c2ccccc2)cc1
InChIInChI=1S/C30H36O4/c1-4-6-7-11-20-32-25-14-16-26(17-15-25)34-30(31)29-21-27(33-22-23(3)5-2)18-19-28(29)24-12-9-8-10-13-24/h8-10,12-19,21,23H,4-7,11,20,22H2,1-3H3
InChIKeyLUBNJHSKRBJQLY-UHFFFAOYSA-N
XLogP7.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.61
LogP ≤ 57.96
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

(2-octoxyphenyl) 5-(2-dodecoxypropoxy)-2-phenylbenzoate
CID 54081268
5-dodecoxy-2-phenylbenzoic acid
CID 23289015
[4-(2-methylbutoxy)phenyl] 7-nonoxy-9H-fluorene-2-carboxylate
CID 67864070
[4-(2-methylbutoxy)phenyl] 7-undecoxy-9H-fluorene-2-carboxylate
CID 67863723
(4-decoxybenzoyl) 3-(2-methylbutyl)-4-phenylbenzenecarboperoxoate
CID 54275481
[4-[3-[(2S)-butan-2-yl]oxypropyl]phenyl] 2-(4-octoxyphenyl)benzoate
CID 56989349
(4-octan-2-ylphenyl) 2-(4-octoxyphenyl)benzoate
CID 54118094
(3-octoxy-4-phenylphenyl) 4-heptoxybenzoate
CID 139630233
(4-phenylphenyl) 4-nonoxybenzoate
CID 71386628
2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
2-(4-decoxyphenyl)benzoic acid
CID 19898368
(4-hexoxyphenyl) 2-chlorobenzoate
CID 4230058

Frequently Asked Questions

What is the IUPAC name of (4-hexoxyphenyl) 5-(2-methylbutoxy)-2-phenylbenzoate?
The IUPAC name of (4-hexoxyphenyl) 5-(2-methylbutoxy)-2-phenylbenzoate (CID 57004046) is (4-hexoxyphenyl) 5-(2-methylbutoxy)-2-phenylbenzoate.
What is the SMILES notation for (4-hexoxyphenyl) 5-(2-methylbutoxy)-2-phenylbenzoate?
The canonical SMILES for (4-hexoxyphenyl) 5-(2-methylbutoxy)-2-phenylbenzoate is CCCCCCOc1ccc(OC(=O)c2cc(OCC(C)CC)ccc2-c2ccccc2)cc1.
What is the InChIKey of (4-hexoxyphenyl) 5-(2-methylbutoxy)-2-phenylbenzoate?
The InChIKey is LUBNJHSKRBJQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36O4/c1-4-6-7-11-20-32-25-14-16-26(17-15-25)34-30(31)29-21-27(33-22-23(3)5-2)18-19-28(29)24-12-9-8-10-13-24/h8-10,12-19,21,23H,4-7,11,20,22H2,1-3H3.
What are the key properties of (4-hexoxyphenyl) 5-(2-methylbutoxy)-2-phenylbenzoate?
(4-hexoxyphenyl) 5-(2-methylbutoxy)-2-phenylbenzoate has a molecular weight of 460.61 g/mol, XLogP of 7.96, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexoxyphenyl) 5-(2-methylbutoxy)-2-phenylbenzoate is sourced from PubChem (CID 57004046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).