2-methylidene-4,4-diphenoxybutanoic acid

C17H16O4 — CID 90113490

IUPAC2-methylidene-4,4-diphenoxybutanoic acid
SMILESC=C(CC(Oc1ccccc1)Oc1ccccc1)C(=O)O
InChIInChI=1S/C17H16O4/c1-13(17(18)19)12-16(20-14-8-4-2-5-9-14)21-15-10-6-3-7-11-15/h2-11,16H,1,12H2,(H,18,19)
InChIKeyKWCQVEFHWDXMSF-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.50
Rot. Bonds7

About 2-methylidene-4,4-diphenoxybutanoic acid

2-methylidene-4,4-diphenoxybutanoic acid (PubChem CID 90113490) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is 2-methylidene-4,4-diphenoxybutanoic acid.

Molecular Properties

Compound Name2-methylidene-4,4-diphenoxybutanoic acid
PubChem CID90113490
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name2-methylidene-4,4-diphenoxybutanoic acid
SMILESC=C(CC(Oc1ccccc1)Oc1ccccc1)C(=O)O
InChIInChI=1S/C17H16O4/c1-13(17(18)19)12-16(20-14-8-4-2-5-9-14)21-15-10-6-3-7-11-15/h2-11,16H,1,12H2,(H,18,19)
InChIKeyKWCQVEFHWDXMSF-UHFFFAOYSA-N
XLogP3.50
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-2-methylidene-4-phenoxybutanoic acid
CID 66769514
2-methylidene-4-phenoxy-4-phenylbutanoic acid
CID 126685900
2-methylidene-3-phenoxybutanoic acid
CID 21464511
2-methylprop-2-enoic acid;1-phenoxyethanol
CID 67581727
2-methylidene-5-(3-phenoxypropoxy)pentanoic acid
CID 70178682
2-methylidene-4,5-diphenylhex-5-enoic acid
CID 22146396
4,4,4-trichloro-2-methylidene-3-phenoxybutanoic acid
CID 18362146
3-chloro-3-phenoxypropanoic acid
CID 91230963
bis(4,4-diphenoxybutyl) carbonate
CID 175004046
2-methylidene-9-phenoxynonanoic acid
CID 57103859
(4R,5R)-4-hydroxy-2-methylidene-5-phenylhexanoic acid
CID 10036404
4,4-di(cyclopenten-1-yloxy)-2-methylidenebutanoic acid;prop-2-enoic acid
CID 157373430

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-4,4-diphenoxybutanoic acid?
The IUPAC name of 2-methylidene-4,4-diphenoxybutanoic acid (CID 90113490) is 2-methylidene-4,4-diphenoxybutanoic acid.
What is the SMILES notation for 2-methylidene-4,4-diphenoxybutanoic acid?
The canonical SMILES for 2-methylidene-4,4-diphenoxybutanoic acid is C=C(CC(Oc1ccccc1)Oc1ccccc1)C(=O)O.
What is the InChIKey of 2-methylidene-4,4-diphenoxybutanoic acid?
The InChIKey is KWCQVEFHWDXMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c1-13(17(18)19)12-16(20-14-8-4-2-5-9-14)21-15-10-6-3-7-11-15/h2-11,16H,1,12H2,(H,18,19).
What are the key properties of 2-methylidene-4,4-diphenoxybutanoic acid?
2-methylidene-4,4-diphenoxybutanoic acid has a molecular weight of 284.31 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-4,4-diphenoxybutanoic acid is sourced from PubChem (CID 90113490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).