1-phenylhexa-1,3,5-trienylbenzene;propanoic acid

C21H22O2 — CID 158549919

IUPAC1-phenylhexa-1,3,5-trienylbenzene;propanoic acid
SMILESC=CC=CC=C(c1ccccc1)c1ccccc1.CCC(=O)O
InChIInChI=1S/C18H16.C3H6O2/c1-2-3-6-15-18(16-11-7-4-8-12-16)17-13-9-5-10-14-17;1-2-3(4)5/h2-15H,1H2;2H2,1H3,(H,4,5)
InChIKeyHPOYQLNLQKPZHO-UHFFFAOYSA-N
MW306.41 g/mol
LogP5.34
Rot. Bonds5

About 1-phenylhexa-1,3,5-trienylbenzene;propanoic acid

1-phenylhexa-1,3,5-trienylbenzene;propanoic acid (PubChem CID 158549919) has the molecular formula C21H22O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-phenylhexa-1,3,5-trienylbenzene;propanoic acid.

Molecular Properties

Compound Name1-phenylhexa-1,3,5-trienylbenzene;propanoic acid
PubChem CID158549919
Molecular FormulaC21H22O2
Molecular Weight306.41 g/mol
Exact Mass306.16
IUPAC Name1-phenylhexa-1,3,5-trienylbenzene;propanoic acid
SMILESC=CC=CC=C(c1ccccc1)c1ccccc1.CCC(=O)O
InChIInChI=1S/C18H16.C3H6O2/c1-2-3-6-15-18(16-11-7-4-8-12-16)17-13-9-5-10-14-17;1-2-3(4)5/h2-15H,1H2;2H2,1H3,(H,4,5)
InChIKeyHPOYQLNLQKPZHO-UHFFFAOYSA-N
XLogP5.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.41
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenylhexa-1,3,5-trienylbenzene;propanoic acid?
The IUPAC name of 1-phenylhexa-1,3,5-trienylbenzene;propanoic acid (CID 158549919) is 1-phenylhexa-1,3,5-trienylbenzene;propanoic acid.
What is the SMILES notation for 1-phenylhexa-1,3,5-trienylbenzene;propanoic acid?
The canonical SMILES for 1-phenylhexa-1,3,5-trienylbenzene;propanoic acid is C=CC=CC=C(c1ccccc1)c1ccccc1.CCC(=O)O.
What is the InChIKey of 1-phenylhexa-1,3,5-trienylbenzene;propanoic acid?
The InChIKey is HPOYQLNLQKPZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16.C3H6O2/c1-2-3-6-15-18(16-11-7-4-8-12-16)17-13-9-5-10-14-17;1-2-3(4)5/h2-15H,1H2;2H2,1H3,(H,4,5).
What are the key properties of 1-phenylhexa-1,3,5-trienylbenzene;propanoic acid?
1-phenylhexa-1,3,5-trienylbenzene;propanoic acid has a molecular weight of 306.41 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylhexa-1,3,5-trienylbenzene;propanoic acid is sourced from PubChem (CID 158549919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).