(E)-3-[4-[2-methyl-5-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]prop-2-enoic acid

C26H33NO3 — CID 11567690

IUPAC(E)-3-[4-[2-methyl-5-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]prop-2-enoic acid
SMILESCCCCCCCC(=O)N(C)Cc1ccc(C)c(-c2ccc(/C=C/C(=O)O)cc2)c1
InChIInChI=1S/C26H33NO3/c1-4-5-6-7-8-9-25(28)27(3)19-22-11-10-20(2)24(18-22)23-15-12-21(13-16-23)14-17-26(29)30/h10-18H,4-9,19H2,1-3H3,(H,29,30)/b17-14+
InChIKeyREANXBBKBYJCLK-SAPNQHFASA-N
MW407.55 g/mol
LogP6.08
Rot. Bonds11

About (E)-3-[4-[2-methyl-5-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]prop-2-enoic acid

(E)-3-[4-[2-methyl-5-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]prop-2-enoic acid (PubChem CID 11567690) has the molecular formula C26H33NO3 and a molecular weight of 407.55 g/mol. Its IUPAC name is (E)-3-[4-[2-methyl-5-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[2-methyl-5-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]prop-2-enoic acid
PubChem CID11567690
Molecular FormulaC26H33NO3
Molecular Weight407.55 g/mol
Exact Mass407.25
IUPAC Name(E)-3-[4-[2-methyl-5-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]prop-2-enoic acid
SMILESCCCCCCCC(=O)N(C)Cc1ccc(C)c(-c2ccc(/C=C/C(=O)O)cc2)c1
InChIInChI=1S/C26H33NO3/c1-4-5-6-7-8-9-25(28)27(3)19-22-11-10-20(2)24(18-22)23-15-12-21(13-16-23)14-17-26(29)30/h10-18H,4-9,19H2,1-3H3,(H,29,30)/b17-14+
InChIKeyREANXBBKBYJCLK-SAPNQHFASA-N
XLogP6.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.55
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-3-[4-[2-methyl-5-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[2-methyl-5-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]prop-2-enoic acid (CID 11567690) is (E)-3-[4-[2-methyl-5-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[2-methyl-5-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[2-methyl-5-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]prop-2-enoic acid is CCCCCCCC(=O)N(C)Cc1ccc(C)c(-c2ccc(/C=C/C(=O)O)cc2)c1.
What is the InChIKey of (E)-3-[4-[2-methyl-5-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]prop-2-enoic acid?
The InChIKey is REANXBBKBYJCLK-SAPNQHFASA-N. The full InChI is InChI=1S/C26H33NO3/c1-4-5-6-7-8-9-25(28)27(3)19-22-11-10-20(2)24(18-22)23-15-12-21(13-16-23)14-17-26(29)30/h10-18H,4-9,19H2,1-3H3,(H,29,30)/b17-14+.
What are the key properties of (E)-3-[4-[2-methyl-5-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[2-methyl-5-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]prop-2-enoic acid has a molecular weight of 407.55 g/mol, XLogP of 6.08, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-methyl-5-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 11567690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).