2-[3-[3-[4-(3-phenylpropoxy)phenyl]prop-2-enoyl]phenyl]acetic acid

C26H24O4 — CID 139602199

IUPAC2-[3-[3-[4-(3-phenylpropoxy)phenyl]prop-2-enoyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(C(=O)C=Cc2ccc(OCCCc3ccccc3)cc2)c1
InChIInChI=1S/C26H24O4/c27-25(23-10-4-8-22(18-23)19-26(28)29)16-13-21-11-14-24(15-12-21)30-17-5-9-20-6-2-1-3-7-20/h1-4,6-8,10-16,18H,5,9,17,19H2,(H,28,29)
InChIKeyYRHCUZZVAUEAFW-UHFFFAOYSA-N
MW400.47 g/mol
LogP5.22
Rot. Bonds10

About 2-[3-[3-[4-(3-phenylpropoxy)phenyl]prop-2-enoyl]phenyl]acetic acid

2-[3-[3-[4-(3-phenylpropoxy)phenyl]prop-2-enoyl]phenyl]acetic acid (PubChem CID 139602199) has the molecular formula C26H24O4 and a molecular weight of 400.47 g/mol. Its IUPAC name is 2-[3-[3-[4-(3-phenylpropoxy)phenyl]prop-2-enoyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-[4-(3-phenylpropoxy)phenyl]prop-2-enoyl]phenyl]acetic acid
PubChem CID139602199
Molecular FormulaC26H24O4
Molecular Weight400.47 g/mol
Exact Mass400.17
IUPAC Name2-[3-[3-[4-(3-phenylpropoxy)phenyl]prop-2-enoyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(C(=O)C=Cc2ccc(OCCCc3ccccc3)cc2)c1
InChIInChI=1S/C26H24O4/c27-25(23-10-4-8-22(18-23)19-26(28)29)16-13-21-11-14-24(15-12-21)30-17-5-9-20-6-2-1-3-7-20/h1-4,6-8,10-16,18H,5,9,17,19H2,(H,28,29)
InChIKeyYRHCUZZVAUEAFW-UHFFFAOYSA-N
XLogP5.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.47
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(Z)-3-[4-[3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-1-phenylprop-2-en-1-one
CID 92531173
(E)-3-[4-[8-(4-ethenylphenyl)octoxy]phenyl]-1-phenylprop-2-en-1-one
CID 22026801
3-[4-(2-hydroxyethoxy)phenyl]-1-phenylprop-2-en-1-one
CID 50742117
(E)-3-(4-ethoxyphenyl)-1-[3-[4-[3-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]phenoxy]butoxy]phenyl]prop-2-en-1-one
CID 167993814
4-[4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]phenyl]butanoic acid
CID 67802475
4-[4-[3-(4-butoxyphenyl)prop-2-enoyl]phenyl]butanoic acid
CID 67802477
2-[3-(4-phenylbutoxy)phenyl]acetic acid
CID 114332927
3-[4-(2-phenylethoxy)phenyl]prop-2-enoic acid
CID 4715298
1-(3-butoxyphenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
CID 139681221
(E)-3-[4-[2-(4-ethenylphenoxy)ethoxy]phenyl]-1-phenylprop-2-en-1-one
CID 22026760
3-[[(E)-3-[4-(4-phenylbutoxy)phenyl]prop-2-enoyl]amino]propanoic acid
CID 10109549
(E)-1-phenyl-3-[4-[2-(4-prop-1-en-2-ylphenoxy)ethyl]phenyl]prop-2-en-1-one
CID 22026813

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[4-(3-phenylpropoxy)phenyl]prop-2-enoyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[3-[4-(3-phenylpropoxy)phenyl]prop-2-enoyl]phenyl]acetic acid (CID 139602199) is 2-[3-[3-[4-(3-phenylpropoxy)phenyl]prop-2-enoyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[3-[4-(3-phenylpropoxy)phenyl]prop-2-enoyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[3-[4-(3-phenylpropoxy)phenyl]prop-2-enoyl]phenyl]acetic acid is O=C(O)Cc1cccc(C(=O)C=Cc2ccc(OCCCc3ccccc3)cc2)c1.
What is the InChIKey of 2-[3-[3-[4-(3-phenylpropoxy)phenyl]prop-2-enoyl]phenyl]acetic acid?
The InChIKey is YRHCUZZVAUEAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O4/c27-25(23-10-4-8-22(18-23)19-26(28)29)16-13-21-11-14-24(15-12-21)30-17-5-9-20-6-2-1-3-7-20/h1-4,6-8,10-16,18H,5,9,17,19H2,(H,28,29).
What are the key properties of 2-[3-[3-[4-(3-phenylpropoxy)phenyl]prop-2-enoyl]phenyl]acetic acid?
2-[3-[3-[4-(3-phenylpropoxy)phenyl]prop-2-enoyl]phenyl]acetic acid has a molecular weight of 400.47 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[4-(3-phenylpropoxy)phenyl]prop-2-enoyl]phenyl]acetic acid is sourced from PubChem (CID 139602199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).