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

C18H18O3 — CID 20989085

IUPAC3-[4-(4-propylphenoxy)phenyl]prop-2-enoic acid
SMILESCCCc1ccc(Oc2ccc(C=CC(=O)O)cc2)cc1
InChIInChI=1S/C18H18O3/c1-2-3-14-4-9-16(10-5-14)21-17-11-6-15(7-12-17)8-13-18(19)20/h4-13H,2-3H2,1H3,(H,19,20)
InChIKeyXSSLYDSEPLXJBE-UHFFFAOYSA-N
MW282.34 g/mol
LogP4.53
Rot. Bonds6

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

3-[4-(4-propylphenoxy)phenyl]prop-2-enoic acid (PubChem CID 20989085) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-[4-(4-propylphenoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(4-propylphenoxy)phenyl]prop-2-enoic acid
PubChem CID20989085
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name3-[4-(4-propylphenoxy)phenyl]prop-2-enoic acid
SMILESCCCc1ccc(Oc2ccc(C=CC(=O)O)cc2)cc1
InChIInChI=1S/C18H18O3/c1-2-3-14-4-9-16(10-5-14)21-17-11-6-15(7-12-17)8-13-18(19)20/h4-13H,2-3H2,1H3,(H,19,20)
InChIKeyXSSLYDSEPLXJBE-UHFFFAOYSA-N
XLogP4.53
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 ≤ 54.53
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-(4-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 20993961
3-[4-[2-(4-ethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20993275
(E)-3-[4-(4-iodophenoxy)phenyl]prop-2-enoic acid
CID 43327337
3-[3-ethoxy-4-[2-(4-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22687619
3-[4-(3,5-dimethylphenoxy)phenyl]prop-2-enoic acid
CID 20988627
(E)-3-(4-propylphenyl)-N'-[(E)-3-(4-propylphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 21406109
3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
CID 70257337
3-[4-(2-phenylethoxy)phenyl]prop-2-enoic acid
CID 4715298
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
3-[4-(4-propoxyphenyl)phenyl]prop-2-enoic acid
CID 67745559
3-[4-(2-butoxyethoxymethyl)phenyl]prop-2-enoic acid
CID 76908750
(E)-3-[4-(4-phenoxybenzoyl)phenyl]prop-2-enoic acid
CID 11501077

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-propylphenoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(4-propylphenoxy)phenyl]prop-2-enoic acid (CID 20989085) is 3-[4-(4-propylphenoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(4-propylphenoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(4-propylphenoxy)phenyl]prop-2-enoic acid is CCCc1ccc(Oc2ccc(C=CC(=O)O)cc2)cc1.
What is the InChIKey of 3-[4-(4-propylphenoxy)phenyl]prop-2-enoic acid?
The InChIKey is XSSLYDSEPLXJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-2-3-14-4-9-16(10-5-14)21-17-11-6-15(7-12-17)8-13-18(19)20/h4-13H,2-3H2,1H3,(H,19,20).
What are the key properties of 3-[4-(4-propylphenoxy)phenyl]prop-2-enoic acid?
3-[4-(4-propylphenoxy)phenyl]prop-2-enoic acid has a molecular weight of 282.34 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-propylphenoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 20989085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).