3-[4-(3,5-dimethylphenoxy)phenyl]prop-2-enoic acid

C17H16O3 — CID 20988627

IUPAC3-[4-(3,5-dimethylphenoxy)phenyl]prop-2-enoic acid
SMILESCc1cc(C)cc(Oc2ccc(C=CC(=O)O)cc2)c1
InChIInChI=1S/C17H16O3/c1-12-9-13(2)11-16(10-12)20-15-6-3-14(4-7-15)5-8-17(18)19/h3-11H,1-2H3,(H,18,19)
InChIKeyWRLUESAOBYNDBD-UHFFFAOYSA-N
MW268.31 g/mol
LogP4.19
Rot. Bonds4

About 3-[4-(3,5-dimethylphenoxy)phenyl]prop-2-enoic acid

3-[4-(3,5-dimethylphenoxy)phenyl]prop-2-enoic acid (PubChem CID 20988627) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is 3-[4-(3,5-dimethylphenoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(3,5-dimethylphenoxy)phenyl]prop-2-enoic acid
PubChem CID20988627
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name3-[4-(3,5-dimethylphenoxy)phenyl]prop-2-enoic acid
SMILESCc1cc(C)cc(Oc2ccc(C=CC(=O)O)cc2)c1
InChIInChI=1S/C17H16O3/c1-12-9-13(2)11-16(10-12)20-15-6-3-14(4-7-15)5-8-17(18)19/h3-11H,1-2H3,(H,18,19)
InChIKeyWRLUESAOBYNDBD-UHFFFAOYSA-N
XLogP4.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 54.19
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-chloro-3,5-dimethylphenoxy)phenyl]prop-2-enoic acid
CID 22683399
3-[4-(4-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 20993961
(E)-3-[4-[(3,5-dimethylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 61029647
(E)-3-[4-(4-iodophenoxy)phenyl]prop-2-enoic acid
CID 43327337
(E)-3-[4-(2-chloro-5-methylphenoxy)phenyl]prop-2-enoic acid
CID 43364461
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767
3-[4-(4-propylphenoxy)phenyl]prop-2-enoic acid
CID 20989085
(E)-3-[4-(4-phenoxybenzoyl)phenyl]prop-2-enoic acid
CID 11501077
azane;3-(4-methoxyphenyl)prop-2-enoic acid
CID 69170701
CID 69129935
CID 69129935
(E)-3-[4-(3-bromophenoxy)phenyl]prop-2-enoic acid
CID 29058852
methyl 3-[4-(3-methylphenoxy)phenyl]prop-2-enoate
CID 123957503

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-dimethylphenoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(3,5-dimethylphenoxy)phenyl]prop-2-enoic acid (CID 20988627) is 3-[4-(3,5-dimethylphenoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(3,5-dimethylphenoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(3,5-dimethylphenoxy)phenyl]prop-2-enoic acid is Cc1cc(C)cc(Oc2ccc(C=CC(=O)O)cc2)c1.
What is the InChIKey of 3-[4-(3,5-dimethylphenoxy)phenyl]prop-2-enoic acid?
The InChIKey is WRLUESAOBYNDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-12-9-13(2)11-16(10-12)20-15-6-3-14(4-7-15)5-8-17(18)19/h3-11H,1-2H3,(H,18,19).
What are the key properties of 3-[4-(3,5-dimethylphenoxy)phenyl]prop-2-enoic acid?
3-[4-(3,5-dimethylphenoxy)phenyl]prop-2-enoic acid has a molecular weight of 268.31 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-dimethylphenoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 20988627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).