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

C26H27NO5 — CID 121269378

IUPAC(E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-3-methylhex-2-enoic acid
SMILESC/C(=C\C(=O)O)CCCOc1ccccc1CN(C)C(=O)c1ccc(-c2ccco2)cc1
InChIInChI=1S/C26H27NO5/c1-19(17-25(28)29)7-5-15-32-24-9-4-3-8-22(24)18-27(2)26(30)21-13-11-20(12-14-21)23-10-6-16-31-23/h3-4,6,8-14,16-17H,5,7,15,18H2,1-2H3,(H,28,29)/b19-17+
InChIKeyHMOHAOWFXBETRA-HTXNQAPBSA-N
MW433.50 g/mol
LogP5.41
Rot. Bonds10

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

(E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-3-methylhex-2-enoic acid (PubChem CID 121269378) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is (E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-3-methylhex-2-enoic acid.

Molecular Properties

Compound Name(E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-3-methylhex-2-enoic acid
PubChem CID121269378
Molecular FormulaC26H27NO5
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Name(E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-3-methylhex-2-enoic acid
SMILESC/C(=C\C(=O)O)CCCOc1ccccc1CN(C)C(=O)c1ccc(-c2ccco2)cc1
InChIInChI=1S/C26H27NO5/c1-19(17-25(28)29)7-5-15-32-24-9-4-3-8-22(24)18-27(2)26(30)21-13-11-20(12-14-21)23-10-6-16-31-23/h3-4,6,8-14,16-17H,5,7,15,18H2,1-2H3,(H,28,29)/b19-17+
InChIKeyHMOHAOWFXBETRA-HTXNQAPBSA-N
XLogP5.41
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.50
LogP ≤ 55.41
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]-3-methylhex-2-enoic acid?
The IUPAC name of (E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-3-methylhex-2-enoic acid (CID 121269378) is (E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-3-methylhex-2-enoic acid.
What is the SMILES notation for (E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-3-methylhex-2-enoic acid?
The canonical SMILES for (E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-3-methylhex-2-enoic acid is C/C(=C\C(=O)O)CCCOc1ccccc1CN(C)C(=O)c1ccc(-c2ccco2)cc1.
What is the InChIKey of (E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-3-methylhex-2-enoic acid?
The InChIKey is HMOHAOWFXBETRA-HTXNQAPBSA-N. The full InChI is InChI=1S/C26H27NO5/c1-19(17-25(28)29)7-5-15-32-24-9-4-3-8-22(24)18-27(2)26(30)21-13-11-20(12-14-21)23-10-6-16-31-23/h3-4,6,8-14,16-17H,5,7,15,18H2,1-2H3,(H,28,29)/b19-17+.
What are the key properties of (E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-3-methylhex-2-enoic acid?
(E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-3-methylhex-2-enoic acid has a molecular weight of 433.50 g/mol, XLogP of 5.41, 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]-3-methylhex-2-enoic acid is sourced from PubChem (CID 121269378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).