2-methylidene-4-phenoxy-4-phenylbutanoic acid

C17H16O3 — CID 126685900

IUPAC2-methylidene-4-phenoxy-4-phenylbutanoic acid
SMILESC=C(CC(Oc1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C17H16O3/c1-13(17(18)19)12-16(14-8-4-2-5-9-14)20-15-10-6-3-7-11-15/h2-11,16H,1,12H2,(H,18,19)
InChIKeyHWVPHXZHQRSBGX-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.84
Rot. Bonds6

About 2-methylidene-4-phenoxy-4-phenylbutanoic acid

2-methylidene-4-phenoxy-4-phenylbutanoic acid (PubChem CID 126685900) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is 2-methylidene-4-phenoxy-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-methylidene-4-phenoxy-4-phenylbutanoic acid
PubChem CID126685900
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name2-methylidene-4-phenoxy-4-phenylbutanoic acid
SMILESC=C(CC(Oc1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C17H16O3/c1-13(17(18)19)12-16(14-8-4-2-5-9-14)20-15-10-6-3-7-11-15/h2-11,16H,1,12H2,(H,18,19)
InChIKeyHWVPHXZHQRSBGX-UHFFFAOYSA-N
XLogP3.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.84
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

2-methylidene-4,4-diphenoxybutanoic acid
CID 90113490
4-ethoxy-2-methylidene-4-phenoxybutanoic acid
CID 66769514
2-methylidene-4,5-diphenylhex-5-enoic acid
CID 22146396
(4R,5R)-4-hydroxy-2-methylidene-5-phenylhexanoic acid
CID 10036404
(2-phenoxy-2-phenylethyl) (2S)-2-aminopropanoate
CID 145114679
[1-phenoxy-3-(3-phenoxy-3-phenylpropoxy)propyl]benzene
CID 70632407
2-phenoxy-2-phenylethanamine;sulfane
CID 174620608
2-phenoxy-2-phenylethanamine chloride
CID 21228850
2-methylidene-6,6-diphenylhexanoic acid
CID 69118432
(3S)-3-(3,4-dichlorophenyl)-3-phenoxypropanoic acid
CID 145185611
ethyl 4-phenoxy-4-phenylbutanoate
CID 151980337
2-methylidene-3-phenoxybutanoic acid
CID 21464511

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-4-phenoxy-4-phenylbutanoic acid?
The IUPAC name of 2-methylidene-4-phenoxy-4-phenylbutanoic acid (CID 126685900) is 2-methylidene-4-phenoxy-4-phenylbutanoic acid.
What is the SMILES notation for 2-methylidene-4-phenoxy-4-phenylbutanoic acid?
The canonical SMILES for 2-methylidene-4-phenoxy-4-phenylbutanoic acid is C=C(CC(Oc1ccccc1)c1ccccc1)C(=O)O.
What is the InChIKey of 2-methylidene-4-phenoxy-4-phenylbutanoic acid?
The InChIKey is HWVPHXZHQRSBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-13(17(18)19)12-16(14-8-4-2-5-9-14)20-15-10-6-3-7-11-15/h2-11,16H,1,12H2,(H,18,19).
What are the key properties of 2-methylidene-4-phenoxy-4-phenylbutanoic acid?
2-methylidene-4-phenoxy-4-phenylbutanoic acid has a molecular weight of 268.31 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-4-phenoxy-4-phenylbutanoic acid is sourced from PubChem (CID 126685900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).