2-[4-[(E)-3-(5-methylfuran-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid

C16H14O5 — CID 24561750

IUPAC2-[4-[(E)-3-(5-methylfuran-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid
SMILESCc1ccc(C(=O)/C=C/c2ccc(OCC(=O)O)cc2)o1
InChIInChI=1S/C16H14O5/c1-11-2-9-15(21-11)14(17)8-5-12-3-6-13(7-4-12)20-10-16(18)19/h2-9H,10H2,1H3,(H,18,19)/b8-5+
InChIKeyRYFCADBUXLJNDZ-VMPITWQZSA-N
MW286.28 g/mol
LogP2.95
Rot. Bonds6

About 2-[4-[(E)-3-(5-methylfuran-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid

2-[4-[(E)-3-(5-methylfuran-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid (PubChem CID 24561750) has the molecular formula C16H14O5 and a molecular weight of 286.28 g/mol. Its IUPAC name is 2-[4-[(E)-3-(5-methylfuran-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-3-(5-methylfuran-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid
PubChem CID24561750
Molecular FormulaC16H14O5
Molecular Weight286.28 g/mol
Exact Mass286.08
IUPAC Name2-[4-[(E)-3-(5-methylfuran-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid
SMILESCc1ccc(C(=O)/C=C/c2ccc(OCC(=O)O)cc2)o1
InChIInChI=1S/C16H14O5/c1-11-2-9-15(21-11)14(17)8-5-12-3-6-13(7-4-12)20-10-16(18)19/h2-9H,10H2,1H3,(H,18,19)/b8-5+
InChIKeyRYFCADBUXLJNDZ-VMPITWQZSA-N
XLogP2.95
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-3-(4-ethylphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 7973015
2-[4-[(E)-3-amino-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 170876536
2-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 9447721
disodium;4-[3-[4-(carboxymethoxy)phenyl]prop-2-enoyl]benzoic acid;hydride
CID 173442672
4-[2-(5-methylfuran-2-yl)-2-oxoethoxy]benzaldehyde
CID 144750000
2-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 8833099
2-[4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 6179798
2-[4-[(E)-2-(4-bromophenyl)ethenyl]phenoxy]acetic acid
CID 5377973
2-[4-[2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]acetic acid
CID 75052814
2-[5-(3-methylbut-2-enoxy)-2-[3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid
CID 5249
2-[5-(3-methylbut-2-enoxy)-2-[(Z)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid
CID 57473103
CID 70588806
CID 70588806

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(5-methylfuran-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-3-(5-methylfuran-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid (CID 24561750) is 2-[4-[(E)-3-(5-methylfuran-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-3-(5-methylfuran-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-3-(5-methylfuran-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid is Cc1ccc(C(=O)/C=C/c2ccc(OCC(=O)O)cc2)o1.
What is the InChIKey of 2-[4-[(E)-3-(5-methylfuran-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid?
The InChIKey is RYFCADBUXLJNDZ-VMPITWQZSA-N. The full InChI is InChI=1S/C16H14O5/c1-11-2-9-15(21-11)14(17)8-5-12-3-6-13(7-4-12)20-10-16(18)19/h2-9H,10H2,1H3,(H,18,19)/b8-5+.
What are the key properties of 2-[4-[(E)-3-(5-methylfuran-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid?
2-[4-[(E)-3-(5-methylfuran-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid has a molecular weight of 286.28 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(5-methylfuran-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid is sourced from PubChem (CID 24561750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).