4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-2-(2-oxopentyl)benzoic acid

C28H30O5 — CID 169193143

IUPAC4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-2-(2-oxopentyl)benzoic acid
SMILESCCCC(=O)Cc1cc(Oc2ccc(C(C)(C)c3ccc(OC)cc3)cc2)ccc1C(=O)O
InChIInChI=1S/C28H30O5/c1-5-6-22(29)17-19-18-25(15-16-26(19)27(30)31)33-24-13-9-21(10-14-24)28(2,3)20-7-11-23(32-4)12-8-20/h7-16,18H,5-6,17H2,1-4H3,(H,30,31)
InChIKeyVRHVFOXVUNAHEC-UHFFFAOYSA-N
MW446.54 g/mol
LogP6.42
Rot. Bonds10

About 4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-2-(2-oxopentyl)benzoic acid

4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-2-(2-oxopentyl)benzoic acid (PubChem CID 169193143) has the molecular formula C28H30O5 and a molecular weight of 446.54 g/mol. Its IUPAC name is 4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-2-(2-oxopentyl)benzoic acid.

Molecular Properties

Compound Name4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-2-(2-oxopentyl)benzoic acid
PubChem CID169193143
Molecular FormulaC28H30O5
Molecular Weight446.54 g/mol
Exact Mass446.21
IUPAC Name4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-2-(2-oxopentyl)benzoic acid
SMILESCCCC(=O)Cc1cc(Oc2ccc(C(C)(C)c3ccc(OC)cc3)cc2)ccc1C(=O)O
InChIInChI=1S/C28H30O5/c1-5-6-22(29)17-19-18-25(15-16-26(19)27(30)31)33-24-13-9-21(10-14-24)28(2,3)20-7-11-23(32-4)12-8-20/h7-16,18H,5-6,17H2,1-4H3,(H,30,31)
InChIKeyVRHVFOXVUNAHEC-UHFFFAOYSA-N
XLogP6.42
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.54
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene;terephthalic acid
CID 22421309
4-(4-methoxyphenoxy)-2-methylbenzoic acid
CID 22349454
4-[4-[2-[3-[2-[4-(3,4-dicarboxyphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]phthalic acid
CID 67722518
2-ethyl-4-phenoxybenzoic acid;tungsten
CID 167701074
1-(2-bromo-5-methoxyphenyl)pentan-2-one
CID 65327573
4-(4-tert-butylphenoxy)-2-chlorobenzoic acid
CID 63512968
1-methoxy-4-[4-(2-phenylpropan-2-yl)phenoxy]benzene
CID 175430407
5-(4-tert-butylphenoxy)-2-carbamoylbenzoic acid
CID 168918436
4-[4-carboxy-3-(2-chloro-2-oxoethyl)phenoxy]-2-(2-chloro-2-oxoethyl)benzoic acid
CID 90387151
2-heptyl-4-methoxybenzoic acid
CID 174870119
[4-[[2-carboxy-5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]amino]phenyl]-(2-carboxy-5-methylbenzoyl)azanide
CID 144733130
[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 22947159

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-2-(2-oxopentyl)benzoic acid?
The IUPAC name of 4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-2-(2-oxopentyl)benzoic acid (CID 169193143) is 4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-2-(2-oxopentyl)benzoic acid.
What is the SMILES notation for 4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-2-(2-oxopentyl)benzoic acid?
The canonical SMILES for 4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-2-(2-oxopentyl)benzoic acid is CCCC(=O)Cc1cc(Oc2ccc(C(C)(C)c3ccc(OC)cc3)cc2)ccc1C(=O)O.
What is the InChIKey of 4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-2-(2-oxopentyl)benzoic acid?
The InChIKey is VRHVFOXVUNAHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O5/c1-5-6-22(29)17-19-18-25(15-16-26(19)27(30)31)33-24-13-9-21(10-14-24)28(2,3)20-7-11-23(32-4)12-8-20/h7-16,18H,5-6,17H2,1-4H3,(H,30,31).
What are the key properties of 4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-2-(2-oxopentyl)benzoic acid?
4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-2-(2-oxopentyl)benzoic acid has a molecular weight of 446.54 g/mol, XLogP of 6.42, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-2-(2-oxopentyl)benzoic acid is sourced from PubChem (CID 169193143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).