[4-[3-(2-methylbutoxy)-3-oxopropyl]phenyl] 4-(4-decoxyphenyl)benzoate

C37H48O5 — CID 70427307

IUPAC[4-[3-(2-methylbutoxy)-3-oxopropyl]phenyl] 4-(4-decoxyphenyl)benzoate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(CCC(=O)OCC(C)CC)cc3)cc2)cc1
InChIInChI=1S/C37H48O5/c1-4-6-7-8-9-10-11-12-27-40-34-24-20-32(21-25-34)31-16-18-33(19-17-31)37(39)42-35-22-13-30(14-23-35)15-26-36(38)41-28-29(3)5-2/h13-14,16-25,29H,4-12,15,26-28H2,1-3H3
InChIKeyHGYOJIIJKJFKIG-UHFFFAOYSA-N
MW572.79 g/mol
LogP9.61
Rot. Bonds19

About [4-[3-(2-methylbutoxy)-3-oxopropyl]phenyl] 4-(4-decoxyphenyl)benzoate

[4-[3-(2-methylbutoxy)-3-oxopropyl]phenyl] 4-(4-decoxyphenyl)benzoate (PubChem CID 70427307) has the molecular formula C37H48O5 and a molecular weight of 572.79 g/mol. Its IUPAC name is [4-[3-(2-methylbutoxy)-3-oxopropyl]phenyl] 4-(4-decoxyphenyl)benzoate.

Molecular Properties

Compound Name[4-[3-(2-methylbutoxy)-3-oxopropyl]phenyl] 4-(4-decoxyphenyl)benzoate
PubChem CID70427307
Molecular FormulaC37H48O5
Molecular Weight572.79 g/mol
Exact Mass572.35
IUPAC Name[4-[3-(2-methylbutoxy)-3-oxopropyl]phenyl] 4-(4-decoxyphenyl)benzoate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(CCC(=O)OCC(C)CC)cc3)cc2)cc1
InChIInChI=1S/C37H48O5/c1-4-6-7-8-9-10-11-12-27-40-34-24-20-32(21-25-34)31-16-18-33(19-17-31)37(39)42-35-22-13-30(14-23-35)15-26-36(38)41-28-29(3)5-2/h13-14,16-25,29H,4-12,15,26-28H2,1-3H3
InChIKeyHGYOJIIJKJFKIG-UHFFFAOYSA-N
XLogP9.61
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.79
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
[4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 4-heptadecylbenzoate
CID 54088014
(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041
[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate
CID 54172347
(4-heptoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
CID 619719
2-methylbutyl 4-(4-decoxyphenyl)benzoate
CID 86030946
[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]phenyl] 4-(4-octoxyphenyl)benzoate
CID 19863196
(4-decoxyphenyl) 4-[2-[(2S)-2-methylbutoxy]ethyl]benzoate
CID 14793865
7-[4-[4-(4-nonylphenoxy)carbonylphenoxy]carbonylphenoxy]heptyl 4-(4-heptylphenyl)benzoate
CID 102091630
[(2S)-2-methylbutyl] 4-[4-[4-[4-[4-[4-[4-[(2S)-2-methylbutoxy]carbonylphenyl]phenoxy]carbonylphenoxy]butoxy]benzoyl]oxyphenyl]benzoate
CID 101015406
[4-[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxyphenyl]phenyl] 4-decoxybenzoate
CID 101003152
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502

Frequently Asked Questions

What is the IUPAC name of [4-[3-(2-methylbutoxy)-3-oxopropyl]phenyl] 4-(4-decoxyphenyl)benzoate?
The IUPAC name of [4-[3-(2-methylbutoxy)-3-oxopropyl]phenyl] 4-(4-decoxyphenyl)benzoate (CID 70427307) is [4-[3-(2-methylbutoxy)-3-oxopropyl]phenyl] 4-(4-decoxyphenyl)benzoate.
What is the SMILES notation for [4-[3-(2-methylbutoxy)-3-oxopropyl]phenyl] 4-(4-decoxyphenyl)benzoate?
The canonical SMILES for [4-[3-(2-methylbutoxy)-3-oxopropyl]phenyl] 4-(4-decoxyphenyl)benzoate is CCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(CCC(=O)OCC(C)CC)cc3)cc2)cc1.
What is the InChIKey of [4-[3-(2-methylbutoxy)-3-oxopropyl]phenyl] 4-(4-decoxyphenyl)benzoate?
The InChIKey is HGYOJIIJKJFKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48O5/c1-4-6-7-8-9-10-11-12-27-40-34-24-20-32(21-25-34)31-16-18-33(19-17-31)37(39)42-35-22-13-30(14-23-35)15-26-36(38)41-28-29(3)5-2/h13-14,16-25,29H,4-12,15,26-28H2,1-3H3.
What are the key properties of [4-[3-(2-methylbutoxy)-3-oxopropyl]phenyl] 4-(4-decoxyphenyl)benzoate?
[4-[3-(2-methylbutoxy)-3-oxopropyl]phenyl] 4-(4-decoxyphenyl)benzoate has a molecular weight of 572.79 g/mol, XLogP of 9.61, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2-methylbutoxy)-3-oxopropyl]phenyl] 4-(4-decoxyphenyl)benzoate is sourced from PubChem (CID 70427307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).