(4-octan-2-yloxycarbonylphenyl) 4-(4-methoxyphenyl)benzoate

C29H32O5 — CID 54071970

IUPAC(4-octan-2-yloxycarbonylphenyl) 4-(4-methoxyphenyl)benzoate
SMILESCCCCCCC(C)OC(=O)c1ccc(OC(=O)c2ccc(-c3ccc(OC)cc3)cc2)cc1
InChIInChI=1S/C29H32O5/c1-4-5-6-7-8-21(2)33-28(30)25-15-19-27(20-16-25)34-29(31)24-11-9-22(10-12-24)23-13-17-26(32-3)18-14-23/h9-21H,4-8H2,1-3H3
InChIKeyMHBWAJWHTCRGRJ-UHFFFAOYSA-N
MW460.57 g/mol
LogP7.10
Rot. Bonds11

About (4-octan-2-yloxycarbonylphenyl) 4-(4-methoxyphenyl)benzoate

(4-octan-2-yloxycarbonylphenyl) 4-(4-methoxyphenyl)benzoate (PubChem CID 54071970) has the molecular formula C29H32O5 and a molecular weight of 460.57 g/mol. Its IUPAC name is (4-octan-2-yloxycarbonylphenyl) 4-(4-methoxyphenyl)benzoate.

Molecular Properties

Compound Name(4-octan-2-yloxycarbonylphenyl) 4-(4-methoxyphenyl)benzoate
PubChem CID54071970
Molecular FormulaC29H32O5
Molecular Weight460.57 g/mol
Exact Mass460.22
IUPAC Name(4-octan-2-yloxycarbonylphenyl) 4-(4-methoxyphenyl)benzoate
SMILESCCCCCCC(C)OC(=O)c1ccc(OC(=O)c2ccc(-c3ccc(OC)cc3)cc2)cc1
InChIInChI=1S/C29H32O5/c1-4-5-6-7-8-21(2)33-28(30)25-15-19-27(20-16-25)34-29(31)24-11-9-22(10-12-24)23-13-17-26(32-3)18-14-23/h9-21H,4-8H2,1-3H3
InChIKeyMHBWAJWHTCRGRJ-UHFFFAOYSA-N
XLogP7.10
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 57.10
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

[(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate
CID 101213616
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
CID 102103966
bis[4-[4-(4-decan-2-yloxycarbonylphenyl)phenoxy]carbonylphenyl] dodecanedioate
CID 139709844
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 70011621
octan-2-yl 4-(4-undecanoyloxyphenyl)benzoate
CID 54277193
octan-2-yl 4-(4-octanoyloxyphenyl)benzoate
CID 54442503
bis[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] pentanedioate
CID 101349877
octan-2-yl 4-(4-decanoyloxyphenyl)benzoate
CID 54556233
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate
CID 100920136
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 100920133

Frequently Asked Questions

What is the IUPAC name of (4-octan-2-yloxycarbonylphenyl) 4-(4-methoxyphenyl)benzoate?
The IUPAC name of (4-octan-2-yloxycarbonylphenyl) 4-(4-methoxyphenyl)benzoate (CID 54071970) is (4-octan-2-yloxycarbonylphenyl) 4-(4-methoxyphenyl)benzoate.
What is the SMILES notation for (4-octan-2-yloxycarbonylphenyl) 4-(4-methoxyphenyl)benzoate?
The canonical SMILES for (4-octan-2-yloxycarbonylphenyl) 4-(4-methoxyphenyl)benzoate is CCCCCCC(C)OC(=O)c1ccc(OC(=O)c2ccc(-c3ccc(OC)cc3)cc2)cc1.
What is the InChIKey of (4-octan-2-yloxycarbonylphenyl) 4-(4-methoxyphenyl)benzoate?
The InChIKey is MHBWAJWHTCRGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O5/c1-4-5-6-7-8-21(2)33-28(30)25-15-19-27(20-16-25)34-29(31)24-11-9-22(10-12-24)23-13-17-26(32-3)18-14-23/h9-21H,4-8H2,1-3H3.
What are the key properties of (4-octan-2-yloxycarbonylphenyl) 4-(4-methoxyphenyl)benzoate?
(4-octan-2-yloxycarbonylphenyl) 4-(4-methoxyphenyl)benzoate has a molecular weight of 460.57 g/mol, XLogP of 7.10, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-octan-2-yloxycarbonylphenyl) 4-(4-methoxyphenyl)benzoate is sourced from PubChem (CID 54071970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).