4-(2-phenylethoxymethyl)benzoic acid

C16H16O3 — CID 28994595

IUPAC4-(2-phenylethoxymethyl)benzoic acid
SMILESO=C(O)c1ccc(COCCc2ccccc2)cc1
InChIInChI=1S/C16H16O3/c17-16(18)15-8-6-14(7-9-15)12-19-11-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,17,18)
InChIKeyZGTXNDNNSALEGI-UHFFFAOYSA-N
MW256.30 g/mol
LogP3.14
Rot. Bonds6

About 4-(2-phenylethoxymethyl)benzoic acid

4-(2-phenylethoxymethyl)benzoic acid (PubChem CID 28994595) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is 4-(2-phenylethoxymethyl)benzoic acid.

Molecular Properties

Compound Name4-(2-phenylethoxymethyl)benzoic acid
PubChem CID28994595
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name4-(2-phenylethoxymethyl)benzoic acid
SMILESO=C(O)c1ccc(COCCc2ccccc2)cc1
InChIInChI=1S/C16H16O3/c17-16(18)15-8-6-14(7-9-15)12-19-11-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,17,18)
InChIKeyZGTXNDNNSALEGI-UHFFFAOYSA-N
XLogP3.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-phenylmethoxyethoxy)benzoic acid
CID 43532261
4-(3,3-dimethylbutoxymethyl)benzoic acid
CID 66232430
4-[(4-tritylphenyl)methoxymethyl]benzoic acid
CID 174525236
4-(phenylmethoxymethoxy)benzoic acid
CID 102939337
4-(4-oxo-4-phenylmethoxybutyl)benzoic acid
CID 101218136
1-butyl-4-(2-phenylmethoxyethyl)benzene
CID 137452332
4-(2-phenylsulfanylethyl)benzoic acid
CID 22986814
4-[[3-(hydroxymethyl)phenyl]methoxymethyl]benzoic acid
CID 146227717
4-(2-phenylmethoxyethyl)benzenesulfonamide
CID 70517905
4-[2-(cyclopropylmethoxy)ethyl]benzoic acid
CID 67025841
4-phenylmethoxybenzoic acid
CID 68896574
4-(2-phenylethoxymethyl)benzonitrile
CID 43128153

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylethoxymethyl)benzoic acid?
The IUPAC name of 4-(2-phenylethoxymethyl)benzoic acid (CID 28994595) is 4-(2-phenylethoxymethyl)benzoic acid.
What is the SMILES notation for 4-(2-phenylethoxymethyl)benzoic acid?
The canonical SMILES for 4-(2-phenylethoxymethyl)benzoic acid is O=C(O)c1ccc(COCCc2ccccc2)cc1.
What is the InChIKey of 4-(2-phenylethoxymethyl)benzoic acid?
The InChIKey is ZGTXNDNNSALEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3/c17-16(18)15-8-6-14(7-9-15)12-19-11-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,17,18).
What are the key properties of 4-(2-phenylethoxymethyl)benzoic acid?
4-(2-phenylethoxymethyl)benzoic acid has a molecular weight of 256.30 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethoxymethyl)benzoic acid is sourced from PubChem (CID 28994595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).