2-[3-(4-acetamido-2-phenylmethoxyphenyl)propyl]benzoic acid

C25H25NO4 — CID 67659334

IUPAC2-[3-(4-acetamido-2-phenylmethoxyphenyl)propyl]benzoic acid
SMILESCC(=O)Nc1ccc(CCCc2ccccc2C(=O)O)c(OCc2ccccc2)c1
InChIInChI=1S/C25H25NO4/c1-18(27)26-22-15-14-21(24(16-22)30-17-19-8-3-2-4-9-19)12-7-11-20-10-5-6-13-23(20)25(28)29/h2-6,8-10,13-16H,7,11-12,17H2,1H3,(H,26,27)(H,28,29)
InChIKeyPLSHHLRASCBTSM-UHFFFAOYSA-N
MW403.48 g/mol
LogP5.10
Rot. Bonds9

About 2-[3-(4-acetamido-2-phenylmethoxyphenyl)propyl]benzoic acid

2-[3-(4-acetamido-2-phenylmethoxyphenyl)propyl]benzoic acid (PubChem CID 67659334) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-[3-(4-acetamido-2-phenylmethoxyphenyl)propyl]benzoic acid.

Molecular Properties

Compound Name2-[3-(4-acetamido-2-phenylmethoxyphenyl)propyl]benzoic acid
PubChem CID67659334
Molecular FormulaC25H25NO4
Molecular Weight403.48 g/mol
Exact Mass403.18
IUPAC Name2-[3-(4-acetamido-2-phenylmethoxyphenyl)propyl]benzoic acid
SMILESCC(=O)Nc1ccc(CCCc2ccccc2C(=O)O)c(OCc2ccccc2)c1
InChIInChI=1S/C25H25NO4/c1-18(27)26-22-15-14-21(24(16-22)30-17-19-8-3-2-4-9-19)12-7-11-20-10-5-6-13-23(20)25(28)29/h2-6,8-10,13-16H,7,11-12,17H2,1H3,(H,26,27)(H,28,29)
InChIKeyPLSHHLRASCBTSM-UHFFFAOYSA-N
XLogP5.10
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.48
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[5-(methylamino)-2-phenylmethoxyphenyl]propyl]benzoic acid
CID 67659109
2-[3-(5-acetyl-2-phenylmethoxyphenyl)propyl]benzoic acid
CID 67659652
N-(3-phenylmethoxy-4-prop-2-enylphenyl)acetamide
CID 18973919
N-(4-phenylmethoxy-3-propylphenyl)acetamide
CID 57080743
4-[(2-carboxybenzoyl)amino]-2-phenylmethoxybenzoic acid
CID 66574423
N-[4-[(2-acetylphenoxy)methyl]phenyl]acetamide
CID 129038120
3-oxo-6-(2-phenylmethoxyphenyl)hexanoic acid
CID 70435741
(4-methoxy-3-phenylmethoxyphenyl)carbamic acid
CID 155170089
methyl 2-hydroxy-4-[3-(2-phenylmethoxyphenyl)propyl]benzoate
CID 18973824
4-acetamido-N-(1-benzylpiperidin-4-yl)-2-phenylmethoxybenzamide
CID 154225250
4-(2-phenylmethoxyphenyl)butan-2-one
CID 82184665
1-[3-[2,4-bis(phenylmethoxy)phenyl]propyl]-2-ethoxy-4-phenylmethoxybenzene
CID 139826646

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-acetamido-2-phenylmethoxyphenyl)propyl]benzoic acid?
The IUPAC name of 2-[3-(4-acetamido-2-phenylmethoxyphenyl)propyl]benzoic acid (CID 67659334) is 2-[3-(4-acetamido-2-phenylmethoxyphenyl)propyl]benzoic acid.
What is the SMILES notation for 2-[3-(4-acetamido-2-phenylmethoxyphenyl)propyl]benzoic acid?
The canonical SMILES for 2-[3-(4-acetamido-2-phenylmethoxyphenyl)propyl]benzoic acid is CC(=O)Nc1ccc(CCCc2ccccc2C(=O)O)c(OCc2ccccc2)c1.
What is the InChIKey of 2-[3-(4-acetamido-2-phenylmethoxyphenyl)propyl]benzoic acid?
The InChIKey is PLSHHLRASCBTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4/c1-18(27)26-22-15-14-21(24(16-22)30-17-19-8-3-2-4-9-19)12-7-11-20-10-5-6-13-23(20)25(28)29/h2-6,8-10,13-16H,7,11-12,17H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 2-[3-(4-acetamido-2-phenylmethoxyphenyl)propyl]benzoic acid?
2-[3-(4-acetamido-2-phenylmethoxyphenyl)propyl]benzoic acid has a molecular weight of 403.48 g/mol, XLogP of 5.10, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-acetamido-2-phenylmethoxyphenyl)propyl]benzoic acid is sourced from PubChem (CID 67659334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).