tert-butyl 6-[2-methoxy-5-(4-methoxybenzoyl)phenyl]hexanoate

C25H32O5 — CID 25181169

IUPACtert-butyl 6-[2-methoxy-5-(4-methoxybenzoyl)phenyl]hexanoate
SMILESCOc1ccc(C(=O)c2ccc(OC)c(CCCCCC(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C25H32O5/c1-25(2,3)30-23(26)10-8-6-7-9-19-17-20(13-16-22(19)29-5)24(27)18-11-14-21(28-4)15-12-18/h11-17H,6-10H2,1-5H3
InChIKeySAJJXKQYNINWII-UHFFFAOYSA-N
MW412.53 g/mol
LogP5.38
Rot. Bonds10

About tert-butyl 6-[2-methoxy-5-(4-methoxybenzoyl)phenyl]hexanoate

tert-butyl 6-[2-methoxy-5-(4-methoxybenzoyl)phenyl]hexanoate (PubChem CID 25181169) has the molecular formula C25H32O5 and a molecular weight of 412.53 g/mol. Its IUPAC name is tert-butyl 6-[2-methoxy-5-(4-methoxybenzoyl)phenyl]hexanoate.

Molecular Properties

Compound Nametert-butyl 6-[2-methoxy-5-(4-methoxybenzoyl)phenyl]hexanoate
PubChem CID25181169
Molecular FormulaC25H32O5
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Nametert-butyl 6-[2-methoxy-5-(4-methoxybenzoyl)phenyl]hexanoate
SMILESCOc1ccc(C(=O)c2ccc(OC)c(CCCCCC(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C25H32O5/c1-25(2,3)30-23(26)10-8-6-7-9-19-17-20(13-16-22(19)29-5)24(27)18-11-14-21(28-4)15-12-18/h11-17H,6-10H2,1-5H3
InChIKeySAJJXKQYNINWII-UHFFFAOYSA-N
XLogP5.38
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-methoxy-5-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]butanoic acid
CID 168842386
4-methoxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid
CID 159878985
tert-butyl 3-(4-methoxyphenyl)propanoate
CID 63896650
(3,4-dimethylphenyl)-(4-methoxy-3-methylphenyl)methanone;(4-methoxyphenyl)-(4-methylphenyl)methanone
CID 162090190
methyl 4-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]benzoate
CID 158222033
1,9-bis(4-methoxyphenyl)nonane-1,9-dione
CID 3499009
(4-chlorophenyl)-(4-methoxy-3-propylphenyl)methanone
CID 166082039
(3,4-dimethylphenyl)-[4-(4-methoxyphenoxy)-3-methylphenyl]methanone
CID 59022177
1-(2,5-dimethoxyphenyl)-4,4-dimethylpentan-3-one
CID 64503606
(2S)-2-hydroxy-2-[3-[4-(4-methoxybenzoyl)-2-propylphenoxy]phenyl]propanamide
CID 68684060
methyl 9-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]nonanoate
CID 90307656
(4-methoxy-3-propylphenyl)-(4-phenylphenyl)methanone
CID 166044935

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-methoxy-5-(4-methoxybenzoyl)phenyl]hexanoate?
The IUPAC name of tert-butyl 6-[2-methoxy-5-(4-methoxybenzoyl)phenyl]hexanoate (CID 25181169) is tert-butyl 6-[2-methoxy-5-(4-methoxybenzoyl)phenyl]hexanoate.
What is the SMILES notation for tert-butyl 6-[2-methoxy-5-(4-methoxybenzoyl)phenyl]hexanoate?
The canonical SMILES for tert-butyl 6-[2-methoxy-5-(4-methoxybenzoyl)phenyl]hexanoate is COc1ccc(C(=O)c2ccc(OC)c(CCCCCC(=O)OC(C)(C)C)c2)cc1.
What is the InChIKey of tert-butyl 6-[2-methoxy-5-(4-methoxybenzoyl)phenyl]hexanoate?
The InChIKey is SAJJXKQYNINWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O5/c1-25(2,3)30-23(26)10-8-6-7-9-19-17-20(13-16-22(19)29-5)24(27)18-11-14-21(28-4)15-12-18/h11-17H,6-10H2,1-5H3.
What are the key properties of tert-butyl 6-[2-methoxy-5-(4-methoxybenzoyl)phenyl]hexanoate?
tert-butyl 6-[2-methoxy-5-(4-methoxybenzoyl)phenyl]hexanoate has a molecular weight of 412.53 g/mol, XLogP of 5.38, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[2-methoxy-5-(4-methoxybenzoyl)phenyl]hexanoate is sourced from PubChem (CID 25181169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).