5-[3-methoxy-4-(2-methoxybenzoyl)-2-propylphenoxy]pentanoic acid

C23H28O6 — CID 54012758

IUPAC5-[3-methoxy-4-(2-methoxybenzoyl)-2-propylphenoxy]pentanoic acid
SMILESCCCc1c(OCCCCC(=O)O)ccc(C(=O)c2ccccc2OC)c1OC
InChIInChI=1S/C23H28O6/c1-4-9-17-20(29-15-8-7-12-21(24)25)14-13-18(23(17)28-3)22(26)16-10-5-6-11-19(16)27-2/h5-6,10-11,13-14H,4,7-9,12,15H2,1-3H3,(H,24,25)
InChIKeyKTNKEZAGGGGCTQ-UHFFFAOYSA-N
MW400.47 g/mol
LogP4.52
Rot. Bonds12

About 5-[3-methoxy-4-(2-methoxybenzoyl)-2-propylphenoxy]pentanoic acid

5-[3-methoxy-4-(2-methoxybenzoyl)-2-propylphenoxy]pentanoic acid (PubChem CID 54012758) has the molecular formula C23H28O6 and a molecular weight of 400.47 g/mol. Its IUPAC name is 5-[3-methoxy-4-(2-methoxybenzoyl)-2-propylphenoxy]pentanoic acid.

Molecular Properties

Compound Name5-[3-methoxy-4-(2-methoxybenzoyl)-2-propylphenoxy]pentanoic acid
PubChem CID54012758
Molecular FormulaC23H28O6
Molecular Weight400.47 g/mol
Exact Mass400.19
IUPAC Name5-[3-methoxy-4-(2-methoxybenzoyl)-2-propylphenoxy]pentanoic acid
SMILESCCCc1c(OCCCCC(=O)O)ccc(C(=O)c2ccccc2OC)c1OC
InChIInChI=1S/C23H28O6/c1-4-9-17-20(29-15-8-7-12-21(24)25)14-13-18(23(17)28-3)22(26)16-10-5-6-11-19(16)27-2/h5-6,10-11,13-14H,4,7-9,12,15H2,1-3H3,(H,24,25)
InChIKeyKTNKEZAGGGGCTQ-UHFFFAOYSA-N
XLogP4.52
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

11-(2-methoxyphenoxy)undecanoic acid
CID 54541327
4-(3-hydroxy-2-propylphenoxy)butanoic acid
CID 67632631
(2-methoxy-4-methylphenyl)-(2-propoxyphenyl)methanone
CID 106790144
6-[2-(hydroxymethyl)-3-methoxyphenoxy]hexanoic acid
CID 150742680
4-[4-acetyl-3-(3-bromopropoxy)-2-propylphenoxy]butanoic acid
CID 21286995
3-[2-[2-(2-methoxyphenoxy)ethoxy]naphthalen-1-yl]propanoic acid
CID 22681770
(2,3-dimethoxyphenyl)-(2-methoxyphenyl)methanone
CID 67592746
5-(2-ethylphenoxy)pentanoic acid
CID 43351498
9-[2-(3-carboxypropoxy)phenoxy]nonanoic acid
CID 18795798
6-[2-(2-carboxyethyl)-3-[6-(4-oxo-8-propylchromen-7-yl)oxyhexyl]phenoxy]hexanoic acid
CID 10460591
10-[2-(9-carboxynonyl)-3-hexoxyphenyl]decanoic acid
CID 151006342
[3,4-dimethoxy-2-(methoxymethoxy)phenyl]-[2-(methoxymethoxy)phenyl]methanone
CID 19812692

Frequently Asked Questions

What is the IUPAC name of 5-[3-methoxy-4-(2-methoxybenzoyl)-2-propylphenoxy]pentanoic acid?
The IUPAC name of 5-[3-methoxy-4-(2-methoxybenzoyl)-2-propylphenoxy]pentanoic acid (CID 54012758) is 5-[3-methoxy-4-(2-methoxybenzoyl)-2-propylphenoxy]pentanoic acid.
What is the SMILES notation for 5-[3-methoxy-4-(2-methoxybenzoyl)-2-propylphenoxy]pentanoic acid?
The canonical SMILES for 5-[3-methoxy-4-(2-methoxybenzoyl)-2-propylphenoxy]pentanoic acid is CCCc1c(OCCCCC(=O)O)ccc(C(=O)c2ccccc2OC)c1OC.
What is the InChIKey of 5-[3-methoxy-4-(2-methoxybenzoyl)-2-propylphenoxy]pentanoic acid?
The InChIKey is KTNKEZAGGGGCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O6/c1-4-9-17-20(29-15-8-7-12-21(24)25)14-13-18(23(17)28-3)22(26)16-10-5-6-11-19(16)27-2/h5-6,10-11,13-14H,4,7-9,12,15H2,1-3H3,(H,24,25).
What are the key properties of 5-[3-methoxy-4-(2-methoxybenzoyl)-2-propylphenoxy]pentanoic acid?
5-[3-methoxy-4-(2-methoxybenzoyl)-2-propylphenoxy]pentanoic acid has a molecular weight of 400.47 g/mol, XLogP of 4.52, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methoxy-4-(2-methoxybenzoyl)-2-propylphenoxy]pentanoic acid is sourced from PubChem (CID 54012758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).