(E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]hex-2-enoic acid

C25H25NO5 — CID 121269382

IUPAC(E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]hex-2-enoic acid
SMILESCN(Cc1ccccc1OCCC/C=C/C(=O)O)C(=O)c1ccc(-c2ccco2)cc1
InChIInChI=1S/C25H25NO5/c1-26(25(29)20-14-12-19(13-15-20)22-10-7-17-31-22)18-21-8-4-5-9-23(21)30-16-6-2-3-11-24(27)28/h3-5,7-15,17H,2,6,16,18H2,1H3,(H,27,28)/b11-3+
InChIKeyPRLUQZAEJIZRCO-QDEBKDIKSA-N
MW419.48 g/mol
LogP5.02
Rot. Bonds10

About (E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]hex-2-enoic acid

(E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]hex-2-enoic acid (PubChem CID 121269382) has the molecular formula C25H25NO5 and a molecular weight of 419.48 g/mol. Its IUPAC name is (E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]hex-2-enoic acid.

Molecular Properties

Compound Name(E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]hex-2-enoic acid
PubChem CID121269382
Molecular FormulaC25H25NO5
Molecular Weight419.48 g/mol
Exact Mass419.17
IUPAC Name(E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]hex-2-enoic acid
SMILESCN(Cc1ccccc1OCCC/C=C/C(=O)O)C(=O)c1ccc(-c2ccco2)cc1
InChIInChI=1S/C25H25NO5/c1-26(25(29)20-14-12-19(13-15-20)22-10-7-17-31-22)18-21-8-4-5-9-23(21)30-16-6-2-3-11-24(27)28/h3-5,7-15,17H,2,6,16,18H2,1H3,(H,27,28)/b11-3+
InChIKeyPRLUQZAEJIZRCO-QDEBKDIKSA-N
XLogP5.02
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]hex-2-enoic acid?
The IUPAC name of (E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]hex-2-enoic acid (CID 121269382) is (E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]hex-2-enoic acid.
What is the SMILES notation for (E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]hex-2-enoic acid?
The canonical SMILES for (E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]hex-2-enoic acid is CN(Cc1ccccc1OCCC/C=C/C(=O)O)C(=O)c1ccc(-c2ccco2)cc1.
What is the InChIKey of (E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]hex-2-enoic acid?
The InChIKey is PRLUQZAEJIZRCO-QDEBKDIKSA-N. The full InChI is InChI=1S/C25H25NO5/c1-26(25(29)20-14-12-19(13-15-20)22-10-7-17-31-22)18-21-8-4-5-9-23(21)30-16-6-2-3-11-24(27)28/h3-5,7-15,17H,2,6,16,18H2,1H3,(H,27,28)/b11-3+.
What are the key properties of (E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]hex-2-enoic acid?
(E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]hex-2-enoic acid has a molecular weight of 419.48 g/mol, XLogP of 5.02, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]hex-2-enoic acid is sourced from PubChem (CID 121269382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).