2-methylidene-4-(4-phenoxycarbonyloxyphenyl)butanoic acid

C18H16O5 — CID 122422891

IUPAC2-methylidene-4-(4-phenoxycarbonyloxyphenyl)butanoic acid
SMILESC=C(CCc1ccc(OC(=O)Oc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C18H16O5/c1-13(17(19)20)7-8-14-9-11-16(12-10-14)23-18(21)22-15-5-3-2-4-6-15/h2-6,9-12H,1,7-8H2,(H,19,20)
InChIKeyBXDPKXCGWRXWNC-UHFFFAOYSA-N
MW312.32 g/mol
LogP3.84
Rot. Bonds6

About 2-methylidene-4-(4-phenoxycarbonyloxyphenyl)butanoic acid

2-methylidene-4-(4-phenoxycarbonyloxyphenyl)butanoic acid (PubChem CID 122422891) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is 2-methylidene-4-(4-phenoxycarbonyloxyphenyl)butanoic acid.

Molecular Properties

Compound Name2-methylidene-4-(4-phenoxycarbonyloxyphenyl)butanoic acid
PubChem CID122422891
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Name2-methylidene-4-(4-phenoxycarbonyloxyphenyl)butanoic acid
SMILESC=C(CCc1ccc(OC(=O)Oc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C18H16O5/c1-13(17(19)20)7-8-14-9-11-16(12-10-14)23-18(21)22-15-5-3-2-4-6-15/h2-6,9-12H,1,7-8H2,(H,19,20)
InChIKeyBXDPKXCGWRXWNC-UHFFFAOYSA-N
XLogP3.84
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[4-(benzylsulfanylmethyl)phenyl] phenyl carbonate
CID 67797806
[4-(4-phenoxycarbonyloxyphenyl)phenyl] phenyl carbonate
CID 143295310
CID 70464798
CID 70464798
phenyl (4-prop-1-en-2-ylphenyl) carbonate
CID 154230592
2-methylidene-12-phenyldodecanoic acid
CID 54253232
buta-1,3-diene;diphenyl carbonate
CID 87173366
4-(3,4-dihydroxyphenyl)-2-methylidenebutanoic acid
CID 68621917
(4-fluorophenyl) phenyl carbonate
CID 555788
4-methylidene-6-phenylhexan-3-one
CID 13485260
2-methylidene-9-phenoxynonanoic acid
CID 57103859
(4-ethylphenyl) (4-phenylphenyl) carbonate
CID 118690250
3-[4-[(4-phenoxyphenyl)methyl]phenyl]propanoic acid
CID 11659982

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-4-(4-phenoxycarbonyloxyphenyl)butanoic acid?
The IUPAC name of 2-methylidene-4-(4-phenoxycarbonyloxyphenyl)butanoic acid (CID 122422891) is 2-methylidene-4-(4-phenoxycarbonyloxyphenyl)butanoic acid.
What is the SMILES notation for 2-methylidene-4-(4-phenoxycarbonyloxyphenyl)butanoic acid?
The canonical SMILES for 2-methylidene-4-(4-phenoxycarbonyloxyphenyl)butanoic acid is C=C(CCc1ccc(OC(=O)Oc2ccccc2)cc1)C(=O)O.
What is the InChIKey of 2-methylidene-4-(4-phenoxycarbonyloxyphenyl)butanoic acid?
The InChIKey is BXDPKXCGWRXWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O5/c1-13(17(19)20)7-8-14-9-11-16(12-10-14)23-18(21)22-15-5-3-2-4-6-15/h2-6,9-12H,1,7-8H2,(H,19,20).
What are the key properties of 2-methylidene-4-(4-phenoxycarbonyloxyphenyl)butanoic acid?
2-methylidene-4-(4-phenoxycarbonyloxyphenyl)butanoic acid has a molecular weight of 312.32 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-4-(4-phenoxycarbonyloxyphenyl)butanoic acid is sourced from PubChem (CID 122422891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).