2-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-3-methylphenoxy]acetic acid

C16H15NO5 — CID 17362080

IUPAC2-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-3-methylphenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)ccc1NC(=O)/C=C/c1ccco1
InChIInChI=1S/C16H15NO5/c1-11-9-13(22-10-16(19)20)4-6-14(11)17-15(18)7-5-12-3-2-8-21-12/h2-9H,10H2,1H3,(H,17,18)(H,19,20)/b7-5+
InChIKeyQAZQZOFGSWVYMA-FNORWQNLSA-N
MW301.30 g/mol
LogP2.70
Rot. Bonds6

About 2-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-3-methylphenoxy]acetic acid

2-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-3-methylphenoxy]acetic acid (PubChem CID 17362080) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is 2-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-3-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-3-methylphenoxy]acetic acid
PubChem CID17362080
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Name2-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-3-methylphenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)ccc1NC(=O)/C=C/c1ccco1
InChIInChI=1S/C16H15NO5/c1-11-9-13(22-10-16(19)20)4-6-14(11)17-15(18)7-5-12-3-2-8-21-12/h2-9H,10H2,1H3,(H,17,18)(H,19,20)/b7-5+
InChIKeyQAZQZOFGSWVYMA-FNORWQNLSA-N
XLogP2.70
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-3-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-3-methylphenoxy]acetic acid (CID 17362080) is 2-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-3-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-3-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-3-methylphenoxy]acetic acid is Cc1cc(OCC(=O)O)ccc1NC(=O)/C=C/c1ccco1.
What is the InChIKey of 2-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-3-methylphenoxy]acetic acid?
The InChIKey is QAZQZOFGSWVYMA-FNORWQNLSA-N. The full InChI is InChI=1S/C16H15NO5/c1-11-9-13(22-10-16(19)20)4-6-14(11)17-15(18)7-5-12-3-2-8-21-12/h2-9H,10H2,1H3,(H,17,18)(H,19,20)/b7-5+.
What are the key properties of 2-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-3-methylphenoxy]acetic acid?
2-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-3-methylphenoxy]acetic acid has a molecular weight of 301.30 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-3-methylphenoxy]acetic acid is sourced from PubChem (CID 17362080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).