octan-2-yl 4-[[4-(4-methylphenyl)phenoxy]methyl]benzoate

C29H34O3 — CID 20641236

IUPACoctan-2-yl 4-[[4-(4-methylphenyl)phenoxy]methyl]benzoate
SMILESCCCCCCC(C)OC(=O)c1ccc(COc2ccc(-c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C29H34O3/c1-4-5-6-7-8-23(3)32-29(30)27-15-11-24(12-16-27)21-31-28-19-17-26(18-20-28)25-13-9-22(2)10-14-25/h9-20,23H,4-8,21H2,1-3H3
InChIKeyCRUYDGZGRVXDSU-UHFFFAOYSA-N
MW430.59 g/mol
LogP7.76
Rot. Bonds11

About octan-2-yl 4-[[4-(4-methylphenyl)phenoxy]methyl]benzoate

octan-2-yl 4-[[4-(4-methylphenyl)phenoxy]methyl]benzoate (PubChem CID 20641236) has the molecular formula C29H34O3 and a molecular weight of 430.59 g/mol. Its IUPAC name is octan-2-yl 4-[[4-(4-methylphenyl)phenoxy]methyl]benzoate.

Molecular Properties

Compound Nameoctan-2-yl 4-[[4-(4-methylphenyl)phenoxy]methyl]benzoate
PubChem CID20641236
Molecular FormulaC29H34O3
Molecular Weight430.59 g/mol
Exact Mass430.25
IUPAC Nameoctan-2-yl 4-[[4-(4-methylphenyl)phenoxy]methyl]benzoate
SMILESCCCCCCC(C)OC(=O)c1ccc(COc2ccc(-c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C29H34O3/c1-4-5-6-7-8-23(3)32-29(30)27-15-11-24(12-16-27)21-31-28-19-17-26(18-20-28)25-13-9-22(2)10-14-25/h9-20,23H,4-8,21H2,1-3H3
InChIKeyCRUYDGZGRVXDSU-UHFFFAOYSA-N
XLogP7.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2R)-octan-2-yl] 4-[[4-[[4-[(2R)-octan-2-yl]oxycarbonylphenyl]methoxy]phenoxy]methyl]benzoate
CID 139602078
[(2R)-octan-2-yl] 4-phenylmethoxybenzoate
CID 139762634
octan-2-yl 4-(4-octoxyphenyl)benzoate
CID 14548828
[(2R)-octan-2-yl] 4-methylbenzoate
CID 15358408
[(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
[(2R)-octan-2-yl] 4-[(6-heptadecoxynaphthalen-2-yl)oxymethyl]benzoate
CID 14847695
[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 70011621
[(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
(4-methylphenyl)methyl 4-[2-[4-[2-(4-heptan-2-yloxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 91533661
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696

Frequently Asked Questions

What is the IUPAC name of octan-2-yl 4-[[4-(4-methylphenyl)phenoxy]methyl]benzoate?
The IUPAC name of octan-2-yl 4-[[4-(4-methylphenyl)phenoxy]methyl]benzoate (CID 20641236) is octan-2-yl 4-[[4-(4-methylphenyl)phenoxy]methyl]benzoate.
What is the SMILES notation for octan-2-yl 4-[[4-(4-methylphenyl)phenoxy]methyl]benzoate?
The canonical SMILES for octan-2-yl 4-[[4-(4-methylphenyl)phenoxy]methyl]benzoate is CCCCCCC(C)OC(=O)c1ccc(COc2ccc(-c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of octan-2-yl 4-[[4-(4-methylphenyl)phenoxy]methyl]benzoate?
The InChIKey is CRUYDGZGRVXDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O3/c1-4-5-6-7-8-23(3)32-29(30)27-15-11-24(12-16-27)21-31-28-19-17-26(18-20-28)25-13-9-22(2)10-14-25/h9-20,23H,4-8,21H2,1-3H3.
What are the key properties of octan-2-yl 4-[[4-(4-methylphenyl)phenoxy]methyl]benzoate?
octan-2-yl 4-[[4-(4-methylphenyl)phenoxy]methyl]benzoate has a molecular weight of 430.59 g/mol, XLogP of 7.76, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl 4-[[4-(4-methylphenyl)phenoxy]methyl]benzoate is sourced from PubChem (CID 20641236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).