(4-phenylmethoxyphenyl) 4-(4-tert-butylphenoxy)butanoate

C27H30O4 — CID 19184489

IUPAC(4-phenylmethoxyphenyl) 4-(4-tert-butylphenoxy)butanoate
SMILESCC(C)(C)c1ccc(OCCCC(=O)Oc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C27H30O4/c1-27(2,3)22-11-13-23(14-12-22)29-19-7-10-26(28)31-25-17-15-24(16-18-25)30-20-21-8-5-4-6-9-21/h4-6,8-9,11-18H,7,10,19-20H2,1-3H3
InChIKeyGPYFYDIRHCKRLA-UHFFFAOYSA-N
MW418.53 g/mol
LogP6.33
Rot. Bonds9

About (4-phenylmethoxyphenyl) 4-(4-tert-butylphenoxy)butanoate

(4-phenylmethoxyphenyl) 4-(4-tert-butylphenoxy)butanoate (PubChem CID 19184489) has the molecular formula C27H30O4 and a molecular weight of 418.53 g/mol. Its IUPAC name is (4-phenylmethoxyphenyl) 4-(4-tert-butylphenoxy)butanoate.

Molecular Properties

Compound Name(4-phenylmethoxyphenyl) 4-(4-tert-butylphenoxy)butanoate
PubChem CID19184489
Molecular FormulaC27H30O4
Molecular Weight418.53 g/mol
Exact Mass418.21
IUPAC Name(4-phenylmethoxyphenyl) 4-(4-tert-butylphenoxy)butanoate
SMILESCC(C)(C)c1ccc(OCCCC(=O)Oc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C27H30O4/c1-27(2,3)22-11-13-23(14-12-22)29-19-7-10-26(28)31-25-17-15-24(16-18-25)30-20-21-8-5-4-6-9-21/h4-6,8-9,11-18H,7,10,19-20H2,1-3H3
InChIKeyGPYFYDIRHCKRLA-UHFFFAOYSA-N
XLogP6.33
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.53
LogP ≤ 56.33
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

[4-(4-phenylmethoxyphenyl)phenyl] nonanoate
CID 101126804
(4-tert-butylphenyl) 4-chlorobutanoate
CID 54792710
phenyl 5-phenoxypentanoate
CID 54534861
ethyl 11-(4-phenylmethoxyphenoxy)undecanoate
CID 21259961
(4-phenylmethoxyphenyl) 3-(4-methoxyphenyl)propanoate
CID 19221107
(2S)-2-hydroxy-2-(4-phenylmethoxyphenyl)propanoic acid
CID 131871320
(4-tert-butylphenyl) 5-hydroxypentanoate
CID 585273
5-(4-phenylmethoxyphenoxy)pentanoic acid
CID 11695119
4-(4-tert-butylphenoxy)butanamide
CID 82041345
8-(4-phenylmethoxyphenoxy)octanoic acid
CID 67165389
2-[4-[(4-tert-butylphenyl)methoxy]phenyl]acetic acid
CID 45398570
7-(4-phenylmethoxyphenoxy)heptanoic acid
CID 66930866

Frequently Asked Questions

What is the IUPAC name of (4-phenylmethoxyphenyl) 4-(4-tert-butylphenoxy)butanoate?
The IUPAC name of (4-phenylmethoxyphenyl) 4-(4-tert-butylphenoxy)butanoate (CID 19184489) is (4-phenylmethoxyphenyl) 4-(4-tert-butylphenoxy)butanoate.
What is the SMILES notation for (4-phenylmethoxyphenyl) 4-(4-tert-butylphenoxy)butanoate?
The canonical SMILES for (4-phenylmethoxyphenyl) 4-(4-tert-butylphenoxy)butanoate is CC(C)(C)c1ccc(OCCCC(=O)Oc2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of (4-phenylmethoxyphenyl) 4-(4-tert-butylphenoxy)butanoate?
The InChIKey is GPYFYDIRHCKRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O4/c1-27(2,3)22-11-13-23(14-12-22)29-19-7-10-26(28)31-25-17-15-24(16-18-25)30-20-21-8-5-4-6-9-21/h4-6,8-9,11-18H,7,10,19-20H2,1-3H3.
What are the key properties of (4-phenylmethoxyphenyl) 4-(4-tert-butylphenoxy)butanoate?
(4-phenylmethoxyphenyl) 4-(4-tert-butylphenoxy)butanoate has a molecular weight of 418.53 g/mol, XLogP of 6.33, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylmethoxyphenyl) 4-(4-tert-butylphenoxy)butanoate is sourced from PubChem (CID 19184489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).