2-[[4-(4-nonoxyphenyl)phenyl]methyl]prop-2-enoic acid

C25H32O3 — CID 54361687

IUPAC2-[[4-(4-nonoxyphenyl)phenyl]methyl]prop-2-enoic acid
SMILESC=C(Cc1ccc(-c2ccc(OCCCCCCCCC)cc2)cc1)C(=O)O
InChIInChI=1S/C25H32O3/c1-3-4-5-6-7-8-9-18-28-24-16-14-23(15-17-24)22-12-10-21(11-13-22)19-20(2)25(26)27/h10-17H,2-9,18-19H2,1H3,(H,26,27)
InChIKeyUMYMWYJNGVFWLG-UHFFFAOYSA-N
MW380.53 g/mol
LogP6.67
Rot. Bonds13

About 2-[[4-(4-nonoxyphenyl)phenyl]methyl]prop-2-enoic acid

2-[[4-(4-nonoxyphenyl)phenyl]methyl]prop-2-enoic acid (PubChem CID 54361687) has the molecular formula C25H32O3 and a molecular weight of 380.53 g/mol. Its IUPAC name is 2-[[4-(4-nonoxyphenyl)phenyl]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[4-(4-nonoxyphenyl)phenyl]methyl]prop-2-enoic acid
PubChem CID54361687
Molecular FormulaC25H32O3
Molecular Weight380.53 g/mol
Exact Mass380.24
IUPAC Name2-[[4-(4-nonoxyphenyl)phenyl]methyl]prop-2-enoic acid
SMILESC=C(Cc1ccc(-c2ccc(OCCCCCCCCC)cc2)cc1)C(=O)O
InChIInChI=1S/C25H32O3/c1-3-4-5-6-7-8-9-18-28-24-16-14-23(15-17-24)22-12-10-21(11-13-22)19-20(2)25(26)27/h10-17H,2-9,18-19H2,1H3,(H,26,27)
InChIKeyUMYMWYJNGVFWLG-UHFFFAOYSA-N
XLogP6.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.53
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1-(2-methylprop-2-enyl)-4-pentoxybenzene
CID 146002705
2-(4-pentoxyphenyl)acetate
CID 7009494
2-methylidene-9-(4-phenylphenoxy)nonanoic acid
CID 118914936
ethyl 2-(4-hexoxyphenyl)acetate
CID 19797927
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
decyl 2-[4-(4-methoxyphenyl)phenyl]acetate
CID 121329524
1-heptoxy-4-[4-(4-prop-1-en-2-ylphenyl)phenyl]benzene
CID 58428325
decyl 2-(4-phenylphenyl)acetate
CID 121280824
[4-(4-octadecoxyphenyl)phenyl] prop-2-enoate
CID 122382243
2-[4-(4-octoxyphenyl)phenoxy]propanoic acid
CID 71341870

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-nonoxyphenyl)phenyl]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[4-(4-nonoxyphenyl)phenyl]methyl]prop-2-enoic acid (CID 54361687) is 2-[[4-(4-nonoxyphenyl)phenyl]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[4-(4-nonoxyphenyl)phenyl]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[4-(4-nonoxyphenyl)phenyl]methyl]prop-2-enoic acid is C=C(Cc1ccc(-c2ccc(OCCCCCCCCC)cc2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-(4-nonoxyphenyl)phenyl]methyl]prop-2-enoic acid?
The InChIKey is UMYMWYJNGVFWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O3/c1-3-4-5-6-7-8-9-18-28-24-16-14-23(15-17-24)22-12-10-21(11-13-22)19-20(2)25(26)27/h10-17H,2-9,18-19H2,1H3,(H,26,27).
What are the key properties of 2-[[4-(4-nonoxyphenyl)phenyl]methyl]prop-2-enoic acid?
2-[[4-(4-nonoxyphenyl)phenyl]methyl]prop-2-enoic acid has a molecular weight of 380.53 g/mol, XLogP of 6.67, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-nonoxyphenyl)phenyl]methyl]prop-2-enoic acid is sourced from PubChem (CID 54361687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).