(E)-6-[2-[[[3-chloro-4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid

C26H26ClNO5 — CID 121269381

IUPAC(E)-6-[2-[[[3-chloro-4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid
SMILESC/C(=C\COc1ccccc1CN(C)C(=O)c1ccc(-c2ccco2)c(Cl)c1)CCC(=O)O
InChIInChI=1S/C26H26ClNO5/c1-18(9-12-25(29)30)13-15-33-23-7-4-3-6-20(23)17-28(2)26(31)19-10-11-21(22(27)16-19)24-8-5-14-32-24/h3-8,10-11,13-14,16H,9,12,15,17H2,1-2H3,(H,29,30)/b18-13+
InChIKeyYYKDLRDBCUYDKY-QGOAFFKASA-N
MW467.95 g/mol
LogP6.06
Rot. Bonds10

About (E)-6-[2-[[[3-chloro-4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid

(E)-6-[2-[[[3-chloro-4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid (PubChem CID 121269381) has the molecular formula C26H26ClNO5 and a molecular weight of 467.95 g/mol. Its IUPAC name is (E)-6-[2-[[[3-chloro-4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid.

Molecular Properties

Compound Name(E)-6-[2-[[[3-chloro-4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid
PubChem CID121269381
Molecular FormulaC26H26ClNO5
Molecular Weight467.95 g/mol
Exact Mass467.15
IUPAC Name(E)-6-[2-[[[3-chloro-4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid
SMILESC/C(=C\COc1ccccc1CN(C)C(=O)c1ccc(-c2ccco2)c(Cl)c1)CCC(=O)O
InChIInChI=1S/C26H26ClNO5/c1-18(9-12-25(29)30)13-15-33-23-7-4-3-6-20(23)17-28(2)26(31)19-10-11-21(22(27)16-19)24-8-5-14-32-24/h3-8,10-11,13-14,16H,9,12,15,17H2,1-2H3,(H,29,30)/b18-13+
InChIKeyYYKDLRDBCUYDKY-QGOAFFKASA-N
XLogP6.06
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.95
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-6-[2-[[[3-chloro-4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-6-[2-[[[3-chloro-4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid?
The IUPAC name of (E)-6-[2-[[[3-chloro-4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid (CID 121269381) is (E)-6-[2-[[[3-chloro-4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid.
What is the SMILES notation for (E)-6-[2-[[[3-chloro-4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid?
The canonical SMILES for (E)-6-[2-[[[3-chloro-4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid is C/C(=C\COc1ccccc1CN(C)C(=O)c1ccc(-c2ccco2)c(Cl)c1)CCC(=O)O.
What is the InChIKey of (E)-6-[2-[[[3-chloro-4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid?
The InChIKey is YYKDLRDBCUYDKY-QGOAFFKASA-N. The full InChI is InChI=1S/C26H26ClNO5/c1-18(9-12-25(29)30)13-15-33-23-7-4-3-6-20(23)17-28(2)26(31)19-10-11-21(22(27)16-19)24-8-5-14-32-24/h3-8,10-11,13-14,16H,9,12,15,17H2,1-2H3,(H,29,30)/b18-13+.
What are the key properties of (E)-6-[2-[[[3-chloro-4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid?
(E)-6-[2-[[[3-chloro-4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid has a molecular weight of 467.95 g/mol, XLogP of 6.06, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[2-[[[3-chloro-4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid is sourced from PubChem (CID 121269381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).