5-[4-[[4-(6-methoxy-6-oxohexyl)phenyl]methyl]phenyl]pentanoic acid

C25H32O4 — CID 4158942

IUPAC5-[4-[[4-(6-methoxy-6-oxohexyl)phenyl]methyl]phenyl]pentanoic acid
SMILESCOC(=O)CCCCCc1ccc(Cc2ccc(CCCCC(=O)O)cc2)cc1
InChIInChI=1S/C25H32O4/c1-29-25(28)10-4-2-3-7-20-11-15-22(16-12-20)19-23-17-13-21(14-18-23)8-5-6-9-24(26)27/h11-18H,2-10,19H2,1H3,(H,26,27)
InChIKeyYRNNSCIBLLDYTO-UHFFFAOYSA-N
MW396.53 g/mol
LogP5.35
Rot. Bonds13

About 5-[4-[[4-(6-methoxy-6-oxohexyl)phenyl]methyl]phenyl]pentanoic acid

5-[4-[[4-(6-methoxy-6-oxohexyl)phenyl]methyl]phenyl]pentanoic acid (PubChem CID 4158942) has the molecular formula C25H32O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is 5-[4-[[4-(6-methoxy-6-oxohexyl)phenyl]methyl]phenyl]pentanoic acid.

Molecular Properties

Compound Name5-[4-[[4-(6-methoxy-6-oxohexyl)phenyl]methyl]phenyl]pentanoic acid
PubChem CID4158942
Molecular FormulaC25H32O4
Molecular Weight396.53 g/mol
Exact Mass396.23
IUPAC Name5-[4-[[4-(6-methoxy-6-oxohexyl)phenyl]methyl]phenyl]pentanoic acid
SMILESCOC(=O)CCCCCc1ccc(Cc2ccc(CCCCC(=O)O)cc2)cc1
InChIInChI=1S/C25H32O4/c1-29-25(28)10-4-2-3-7-20-11-15-22(16-12-20)19-23-17-13-21(14-18-23)8-5-6-9-24(26)27/h11-18H,2-10,19H2,1H3,(H,26,27)
InChIKeyYRNNSCIBLLDYTO-UHFFFAOYSA-N
XLogP5.35
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[4-[(4-acetamidophenyl)methyl]phenyl]heptanoic acid
CID 15667466
13-methoxy-13-oxotridecanoic acid;N-methylmethanamine
CID 88504944
dimethyl tetradecanedioate;tetradecanedioic acid
CID 175922218
8-methoxy-8-oxooctanoic acid;hydrochloride
CID 87214836
methyl 11-(4-phenylbutylamino)undecanoate
CID 167433431
10-(4-methylphenyl)decanoic acid
CID 54262490
methyl 9-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]nonanoate
CID 90307656
15-phenylpentadecanoic acid
CID 2737151
methanethiol;methyl 6-(4-prop-1-ynylphenyl)hexanoate
CID 144683805
methyl 3-[4-[(4-propylphenyl)methyl]phenyl]propanoate
CID 159099314
methyl 4-[4-(2-bromoethyl)phenyl]butanoate
CID 174537803
6-(4-fluorophenyl)hexanoic acid
CID 14739735

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-(6-methoxy-6-oxohexyl)phenyl]methyl]phenyl]pentanoic acid?
The IUPAC name of 5-[4-[[4-(6-methoxy-6-oxohexyl)phenyl]methyl]phenyl]pentanoic acid (CID 4158942) is 5-[4-[[4-(6-methoxy-6-oxohexyl)phenyl]methyl]phenyl]pentanoic acid.
What is the SMILES notation for 5-[4-[[4-(6-methoxy-6-oxohexyl)phenyl]methyl]phenyl]pentanoic acid?
The canonical SMILES for 5-[4-[[4-(6-methoxy-6-oxohexyl)phenyl]methyl]phenyl]pentanoic acid is COC(=O)CCCCCc1ccc(Cc2ccc(CCCCC(=O)O)cc2)cc1.
What is the InChIKey of 5-[4-[[4-(6-methoxy-6-oxohexyl)phenyl]methyl]phenyl]pentanoic acid?
The InChIKey is YRNNSCIBLLDYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O4/c1-29-25(28)10-4-2-3-7-20-11-15-22(16-12-20)19-23-17-13-21(14-18-23)8-5-6-9-24(26)27/h11-18H,2-10,19H2,1H3,(H,26,27).
What are the key properties of 5-[4-[[4-(6-methoxy-6-oxohexyl)phenyl]methyl]phenyl]pentanoic acid?
5-[4-[[4-(6-methoxy-6-oxohexyl)phenyl]methyl]phenyl]pentanoic acid has a molecular weight of 396.53 g/mol, XLogP of 5.35, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[4-(6-methoxy-6-oxohexyl)phenyl]methyl]phenyl]pentanoic acid is sourced from PubChem (CID 4158942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).