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

C18H18O3 — CID 67745559

IUPAC3-[4-(4-propoxyphenyl)phenyl]prop-2-enoic acid
SMILESCCCOc1ccc(-c2ccc(C=CC(=O)O)cc2)cc1
InChIInChI=1S/C18H18O3/c1-2-13-21-17-10-8-16(9-11-17)15-6-3-14(4-7-15)5-12-18(19)20/h3-12H,2,13H2,1H3,(H,19,20)
InChIKeyMSCIRZDRJNPOMI-UHFFFAOYSA-N
MW282.34 g/mol
LogP4.24
Rot. Bonds6

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

3-[4-(4-propoxyphenyl)phenyl]prop-2-enoic acid (PubChem CID 67745559) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-[4-(4-propoxyphenyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(4-propoxyphenyl)phenyl]prop-2-enoic acid
PubChem CID67745559
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name3-[4-(4-propoxyphenyl)phenyl]prop-2-enoic acid
SMILESCCCOc1ccc(-c2ccc(C=CC(=O)O)cc2)cc1
InChIInChI=1S/C18H18O3/c1-2-13-21-17-10-8-16(9-11-17)15-6-3-14(4-7-15)5-12-18(19)20/h3-12H,2,13H2,1H3,(H,19,20)
InChIKeyMSCIRZDRJNPOMI-UHFFFAOYSA-N
XLogP4.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 54.24
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

3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
(E)-3-[4-(4-propoxybenzoyl)oxyphenyl]prop-2-enoic acid
CID 70287958
1,1'-biphenyl;(E)-3-[4-(2-hydroxyethoxy)phenyl]prop-2-enoic acid
CID 175052952
3-[4-[2-(4-ethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20993275
3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
CID 70257337
butyl 3-(4-propoxyphenyl)prop-2-enoate
CID 130331854
3-[4-(2-hexoxyethoxy)phenyl]prop-2-enoic acid
CID 76908990
(E)-1-(4-methylphenyl)-3-(4-propoxyphenyl)prop-2-en-1-one
CID 22971976
(E)-3-[4-[4-[2-(hydroxyamino)-2-oxoethoxy]phenyl]phenyl]prop-2-enoic acid
CID 134394619
3-(4-methoxyphenyl)prop-2-enoic acid;propyl propanoate
CID 159554839
1,1'-biphenyl;3-[4-(6-hydroxyhexoxy)phenyl]prop-2-enoic acid
CID 175055126
3-[4-(6-chlorohexoxy)phenyl]prop-2-enoic acid
CID 68524192

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-propoxyphenyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(4-propoxyphenyl)phenyl]prop-2-enoic acid (CID 67745559) is 3-[4-(4-propoxyphenyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(4-propoxyphenyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(4-propoxyphenyl)phenyl]prop-2-enoic acid is CCCOc1ccc(-c2ccc(C=CC(=O)O)cc2)cc1.
What is the InChIKey of 3-[4-(4-propoxyphenyl)phenyl]prop-2-enoic acid?
The InChIKey is MSCIRZDRJNPOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-2-13-21-17-10-8-16(9-11-17)15-6-3-14(4-7-15)5-12-18(19)20/h3-12H,2,13H2,1H3,(H,19,20).
What are the key properties of 3-[4-(4-propoxyphenyl)phenyl]prop-2-enoic acid?
3-[4-(4-propoxyphenyl)phenyl]prop-2-enoic acid has a molecular weight of 282.34 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-propoxyphenyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 67745559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).