(E)-3-[4-[4-(furan-2-ylmethylamino)phenyl]-2,5-dimethoxy-3,6-dimethylphenyl]-2-methylprop-2-enoic acid

C25H27NO5 — CID 59031392

IUPAC(E)-3-[4-[4-(furan-2-ylmethylamino)phenyl]-2,5-dimethoxy-3,6-dimethylphenyl]-2-methylprop-2-enoic acid
SMILESCOc1c(C)c(-c2ccc(NCc3ccco3)cc2)c(OC)c(C)c1/C=C(\C)C(=O)O
InChIInChI=1S/C25H27NO5/c1-15(25(27)28)13-21-16(2)24(30-5)22(17(3)23(21)29-4)18-8-10-19(11-9-18)26-14-20-7-6-12-31-20/h6-13,26H,14H2,1-5H3,(H,27,28)/b15-13+
InChIKeyPEGKSIIELBHWLB-FYWRMAATSA-N
MW421.49 g/mol
LogP5.68
Rot. Bonds8

About (E)-3-[4-[4-(furan-2-ylmethylamino)phenyl]-2,5-dimethoxy-3,6-dimethylphenyl]-2-methylprop-2-enoic acid

(E)-3-[4-[4-(furan-2-ylmethylamino)phenyl]-2,5-dimethoxy-3,6-dimethylphenyl]-2-methylprop-2-enoic acid (PubChem CID 59031392) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is (E)-3-[4-[4-(furan-2-ylmethylamino)phenyl]-2,5-dimethoxy-3,6-dimethylphenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[4-(furan-2-ylmethylamino)phenyl]-2,5-dimethoxy-3,6-dimethylphenyl]-2-methylprop-2-enoic acid
PubChem CID59031392
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Name(E)-3-[4-[4-(furan-2-ylmethylamino)phenyl]-2,5-dimethoxy-3,6-dimethylphenyl]-2-methylprop-2-enoic acid
SMILESCOc1c(C)c(-c2ccc(NCc3ccco3)cc2)c(OC)c(C)c1/C=C(\C)C(=O)O
InChIInChI=1S/C25H27NO5/c1-15(25(27)28)13-21-16(2)24(30-5)22(17(3)23(21)29-4)18-8-10-19(11-9-18)26-14-20-7-6-12-31-20/h6-13,26H,14H2,1-5H3,(H,27,28)/b15-13+
InChIKeyPEGKSIIELBHWLB-FYWRMAATSA-N
XLogP5.68
TPSA80.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.49
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (E)-3-[4-[4-(furan-2-ylmethylamino)phenyl]-2,5-dimethoxy-3,6-dimethylphenyl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[4-[4-(furan-2-ylmethylamino)phenyl]-2,5-dimethoxy-3,6-dimethylphenyl]-2-methylprop-2-enoic acid (CID 59031392) is (E)-3-[4-[4-(furan-2-ylmethylamino)phenyl]-2,5-dimethoxy-3,6-dimethylphenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[4-(furan-2-ylmethylamino)phenyl]-2,5-dimethoxy-3,6-dimethylphenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[4-(furan-2-ylmethylamino)phenyl]-2,5-dimethoxy-3,6-dimethylphenyl]-2-methylprop-2-enoic acid is COc1c(C)c(-c2ccc(NCc3ccco3)cc2)c(OC)c(C)c1/C=C(\C)C(=O)O.
What is the InChIKey of (E)-3-[4-[4-(furan-2-ylmethylamino)phenyl]-2,5-dimethoxy-3,6-dimethylphenyl]-2-methylprop-2-enoic acid?
The InChIKey is PEGKSIIELBHWLB-FYWRMAATSA-N. The full InChI is InChI=1S/C25H27NO5/c1-15(25(27)28)13-21-16(2)24(30-5)22(17(3)23(21)29-4)18-8-10-19(11-9-18)26-14-20-7-6-12-31-20/h6-13,26H,14H2,1-5H3,(H,27,28)/b15-13+.
What are the key properties of (E)-3-[4-[4-(furan-2-ylmethylamino)phenyl]-2,5-dimethoxy-3,6-dimethylphenyl]-2-methylprop-2-enoic acid?
(E)-3-[4-[4-(furan-2-ylmethylamino)phenyl]-2,5-dimethoxy-3,6-dimethylphenyl]-2-methylprop-2-enoic acid has a molecular weight of 421.49 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[4-(furan-2-ylmethylamino)phenyl]-2,5-dimethoxy-3,6-dimethylphenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 59031392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).