2-[3-(5-acetyl-2-phenylmethoxyphenyl)propyl]benzoic acid

C25H24O4 — CID 67659652

IUPAC2-[3-(5-acetyl-2-phenylmethoxyphenyl)propyl]benzoic acid
SMILESCC(=O)c1ccc(OCc2ccccc2)c(CCCc2ccccc2C(=O)O)c1
InChIInChI=1S/C25H24O4/c1-18(26)21-14-15-24(29-17-19-8-3-2-4-9-19)22(16-21)12-7-11-20-10-5-6-13-23(20)25(27)28/h2-6,8-10,13-16H,7,11-12,17H2,1H3,(H,27,28)
InChIKeyCSZJXWUYFWLDDC-UHFFFAOYSA-N
MW388.46 g/mol
LogP5.34
Rot. Bonds9

About 2-[3-(5-acetyl-2-phenylmethoxyphenyl)propyl]benzoic acid

2-[3-(5-acetyl-2-phenylmethoxyphenyl)propyl]benzoic acid (PubChem CID 67659652) has the molecular formula C25H24O4 and a molecular weight of 388.46 g/mol. Its IUPAC name is 2-[3-(5-acetyl-2-phenylmethoxyphenyl)propyl]benzoic acid.

Molecular Properties

Compound Name2-[3-(5-acetyl-2-phenylmethoxyphenyl)propyl]benzoic acid
PubChem CID67659652
Molecular FormulaC25H24O4
Molecular Weight388.46 g/mol
Exact Mass388.17
IUPAC Name2-[3-(5-acetyl-2-phenylmethoxyphenyl)propyl]benzoic acid
SMILESCC(=O)c1ccc(OCc2ccccc2)c(CCCc2ccccc2C(=O)O)c1
InChIInChI=1S/C25H24O4/c1-18(26)21-14-15-24(29-17-19-8-3-2-4-9-19)22(16-21)12-7-11-20-10-5-6-13-23(20)25(27)28/h2-6,8-10,13-16H,7,11-12,17H2,1H3,(H,27,28)
InChIKeyCSZJXWUYFWLDDC-UHFFFAOYSA-N
XLogP5.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.46
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[5-(methylamino)-2-phenylmethoxyphenyl]propyl]benzoic acid
CID 67659109
2-[3-(4-acetamido-2-phenylmethoxyphenyl)propyl]benzoic acid
CID 67659334
3-(hydroxymethyl)-4-phenylmethoxybenzoic acid
CID 90442233
methyl 4-[3-[5-(methylsulfanylmethyl)-2-phenylmethoxyphenyl]propyl]benzoate
CID 18974083
2-hydroxy-1-(4-phenylmethoxy-3-propylphenyl)ethanone
CID 19910752
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
(5-acetyl-2-phenylmethoxyphenyl)urea
CID 21435558
2-[(3-acetylphenoxy)methyl]benzoic acid
CID 43473132
N-(4-phenylmethoxy-3-propylphenyl)acetamide
CID 57080743
methyl 3-acetyl-4-phenylmethoxybenzoate
CID 22101033
4-(2-phenylmethoxyphenyl)butan-2-one
CID 82184665
3-[(2-ethylphenoxy)methyl]benzoic acid
CID 20987653

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-acetyl-2-phenylmethoxyphenyl)propyl]benzoic acid?
The IUPAC name of 2-[3-(5-acetyl-2-phenylmethoxyphenyl)propyl]benzoic acid (CID 67659652) is 2-[3-(5-acetyl-2-phenylmethoxyphenyl)propyl]benzoic acid.
What is the SMILES notation for 2-[3-(5-acetyl-2-phenylmethoxyphenyl)propyl]benzoic acid?
The canonical SMILES for 2-[3-(5-acetyl-2-phenylmethoxyphenyl)propyl]benzoic acid is CC(=O)c1ccc(OCc2ccccc2)c(CCCc2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[3-(5-acetyl-2-phenylmethoxyphenyl)propyl]benzoic acid?
The InChIKey is CSZJXWUYFWLDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O4/c1-18(26)21-14-15-24(29-17-19-8-3-2-4-9-19)22(16-21)12-7-11-20-10-5-6-13-23(20)25(27)28/h2-6,8-10,13-16H,7,11-12,17H2,1H3,(H,27,28).
What are the key properties of 2-[3-(5-acetyl-2-phenylmethoxyphenyl)propyl]benzoic acid?
2-[3-(5-acetyl-2-phenylmethoxyphenyl)propyl]benzoic acid has a molecular weight of 388.46 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-acetyl-2-phenylmethoxyphenyl)propyl]benzoic acid is sourced from PubChem (CID 67659652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).