3-[4-(2-phenylmethoxybutyl)phenyl]prop-2-enoic acid

C20H22O3 — CID 76545170

IUPAC3-[4-(2-phenylmethoxybutyl)phenyl]prop-2-enoic acid
SMILESCCC(Cc1ccc(C=CC(=O)O)cc1)OCc1ccccc1
InChIInChI=1S/C20H22O3/c1-2-19(23-15-18-6-4-3-5-7-18)14-17-10-8-16(9-11-17)12-13-20(21)22/h3-13,19H,2,14-15H2,1H3,(H,21,22)
InChIKeyRYZIAVNFHBDDIO-UHFFFAOYSA-N
MW310.39 g/mol
LogP4.32
Rot. Bonds8

About 3-[4-(2-phenylmethoxybutyl)phenyl]prop-2-enoic acid

3-[4-(2-phenylmethoxybutyl)phenyl]prop-2-enoic acid (PubChem CID 76545170) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is 3-[4-(2-phenylmethoxybutyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(2-phenylmethoxybutyl)phenyl]prop-2-enoic acid
PubChem CID76545170
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Name3-[4-(2-phenylmethoxybutyl)phenyl]prop-2-enoic acid
SMILESCCC(Cc1ccc(C=CC(=O)O)cc1)OCc1ccccc1
InChIInChI=1S/C20H22O3/c1-2-19(23-15-18-6-4-3-5-7-18)14-17-10-8-16(9-11-17)12-13-20(21)22/h3-13,19H,2,14-15H2,1H3,(H,21,22)
InChIKeyRYZIAVNFHBDDIO-UHFFFAOYSA-N
XLogP4.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-phenylmethoxypentanoic acid
CID 57355663
diethyl 3-phenylmethoxypentanedioate
CID 73212048
ethanol;3-phenylprop-2-enoic acid
CID 158830805
6-phenylmethoxyoctan-3-one
CID 163975632
3-[4-(2-ethylhexoxymethyl)phenyl]prop-2-enoic acid
CID 76996157
(E)-3-(4-chlorophenyl)prop-2-enoic acid;methyl (2S)-2-amino-3-phenylpropanoate
CID 139253150
(2S)-3-phenyl-2-phenylmethoxypropan-1-ol
CID 11831604
3-[4-[(2-fluorophenoxy)methyl]phenyl]prop-2-enoic acid
CID 76908430
3-[4-(2-butoxyethoxymethyl)phenyl]prop-2-enoic acid
CID 76908750
2-hydroxy-16-phenylmethoxyoctadecanoic acid
CID 101300485
(Z)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 2478599
(3R)-3-phenylmethoxypentan-1-ol
CID 130841649

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-phenylmethoxybutyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(2-phenylmethoxybutyl)phenyl]prop-2-enoic acid (CID 76545170) is 3-[4-(2-phenylmethoxybutyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(2-phenylmethoxybutyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(2-phenylmethoxybutyl)phenyl]prop-2-enoic acid is CCC(Cc1ccc(C=CC(=O)O)cc1)OCc1ccccc1.
What is the InChIKey of 3-[4-(2-phenylmethoxybutyl)phenyl]prop-2-enoic acid?
The InChIKey is RYZIAVNFHBDDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3/c1-2-19(23-15-18-6-4-3-5-7-18)14-17-10-8-16(9-11-17)12-13-20(21)22/h3-13,19H,2,14-15H2,1H3,(H,21,22).
What are the key properties of 3-[4-(2-phenylmethoxybutyl)phenyl]prop-2-enoic acid?
3-[4-(2-phenylmethoxybutyl)phenyl]prop-2-enoic acid has a molecular weight of 310.39 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-phenylmethoxybutyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76545170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).