3-[3-(3-propan-2-ylphenoxy)phenyl]prop-2-enoic acid

C18H18O3 — CID 77013834

IUPAC3-[3-(3-propan-2-ylphenoxy)phenyl]prop-2-enoic acid
SMILESCC(C)c1cccc(Oc2cccc(C=CC(=O)O)c2)c1
InChIInChI=1S/C18H18O3/c1-13(2)15-6-4-8-17(12-15)21-16-7-3-5-14(11-16)9-10-18(19)20/h3-13H,1-2H3,(H,19,20)
InChIKeySPBLWGDSUDUSSI-UHFFFAOYSA-N
MW282.34 g/mol
LogP4.70
Rot. Bonds5

About 3-[3-(3-propan-2-ylphenoxy)phenyl]prop-2-enoic acid

3-[3-(3-propan-2-ylphenoxy)phenyl]prop-2-enoic acid (PubChem CID 77013834) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-[3-(3-propan-2-ylphenoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(3-propan-2-ylphenoxy)phenyl]prop-2-enoic acid
PubChem CID77013834
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name3-[3-(3-propan-2-ylphenoxy)phenyl]prop-2-enoic acid
SMILESCC(C)c1cccc(Oc2cccc(C=CC(=O)O)c2)c1
InChIInChI=1S/C18H18O3/c1-13(2)15-6-4-8-17(12-15)21-16-7-3-5-14(11-16)9-10-18(19)20/h3-13H,1-2H3,(H,19,20)
InChIKeySPBLWGDSUDUSSI-UHFFFAOYSA-N
XLogP4.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 54.70
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-[3-(4-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 54322707
2-[3-(2-carboxyethenyl)phenoxy]propanoic acid
CID 76914386
3-[3-(4-ethoxyphenoxy)phenyl]prop-2-enoic acid
CID 77013821
1,3-bis(3-propan-2-ylphenoxy)benzene
CID 90260311
3-[3-(4-bromo-3-fluorophenoxy)phenyl]prop-2-enoic acid
CID 77059471
3-[3-(dimethoxymethyl)phenyl]prop-2-enoic acid
CID 67628017
2-amino-5-(3-propan-2-ylphenoxy)benzoic acid
CID 60986562
methyl (E)-3-(3-phenoxyphenyl)prop-2-enoate
CID 10422431
1-[2-amino-5-(3-propan-2-ylphenoxy)phenyl]ethanone
CID 104613187
1-methyl-3-(3-propan-2-ylphenoxy)benzene
CID 70851605
3-[3-(2,3-difluorophenoxy)phenyl]prop-2-enoic acid
CID 77013854
3-[3-(2-bromo-4-methylphenoxy)phenyl]prop-2-enoic acid
CID 77013893

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-propan-2-ylphenoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(3-propan-2-ylphenoxy)phenyl]prop-2-enoic acid (CID 77013834) is 3-[3-(3-propan-2-ylphenoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(3-propan-2-ylphenoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(3-propan-2-ylphenoxy)phenyl]prop-2-enoic acid is CC(C)c1cccc(Oc2cccc(C=CC(=O)O)c2)c1.
What is the InChIKey of 3-[3-(3-propan-2-ylphenoxy)phenyl]prop-2-enoic acid?
The InChIKey is SPBLWGDSUDUSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-13(2)15-6-4-8-17(12-15)21-16-7-3-5-14(11-16)9-10-18(19)20/h3-13H,1-2H3,(H,19,20).
What are the key properties of 3-[3-(3-propan-2-ylphenoxy)phenyl]prop-2-enoic acid?
3-[3-(3-propan-2-ylphenoxy)phenyl]prop-2-enoic acid has a molecular weight of 282.34 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-propan-2-ylphenoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 77013834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).