6-[[2-[4-[(E)-2-carboxyethenyl]phenyl]-2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]hexanoic acid

C26H26FNO7 — CID 59926019

IUPAC6-[[2-[4-[(E)-2-carboxyethenyl]phenyl]-2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]hexanoic acid
SMILESO=C(O)/C=C/c1ccc(C(OC(=O)/C=C/c2ccc(F)cc2)C(=O)NCCCCCC(=O)O)cc1
InChIInChI=1S/C26H26FNO7/c27-21-13-7-19(8-14-21)10-16-24(33)35-25(26(34)28-17-3-1-2-4-22(29)30)20-11-5-18(6-12-20)9-15-23(31)32/h5-16,25H,1-4,17H2,(H,28,34)(H,29,30)(H,31,32)/b15-9+,16-10+
InChIKeyKLGIOENCCKRTGX-KAVGSWPWSA-N
MW483.49 g/mol
LogP3.98
Rot. Bonds13

About 6-[[2-[4-[(E)-2-carboxyethenyl]phenyl]-2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]hexanoic acid

6-[[2-[4-[(E)-2-carboxyethenyl]phenyl]-2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]hexanoic acid (PubChem CID 59926019) has the molecular formula C26H26FNO7 and a molecular weight of 483.49 g/mol. Its IUPAC name is 6-[[2-[4-[(E)-2-carboxyethenyl]phenyl]-2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-[4-[(E)-2-carboxyethenyl]phenyl]-2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]hexanoic acid
PubChem CID59926019
Molecular FormulaC26H26FNO7
Molecular Weight483.49 g/mol
Exact Mass483.17
IUPAC Name6-[[2-[4-[(E)-2-carboxyethenyl]phenyl]-2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]hexanoic acid
SMILESO=C(O)/C=C/c1ccc(C(OC(=O)/C=C/c2ccc(F)cc2)C(=O)NCCCCCC(=O)O)cc1
InChIInChI=1S/C26H26FNO7/c27-21-13-7-19(8-14-21)10-16-24(33)35-25(26(34)28-17-3-1-2-4-22(29)30)20-11-5-18(6-12-20)9-15-23(31)32/h5-16,25H,1-4,17H2,(H,28,34)(H,29,30)(H,31,32)/b15-9+,16-10+
InChIKeyKLGIOENCCKRTGX-KAVGSWPWSA-N
XLogP3.98
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.49
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 6-[[2-[4-[(E)-2-carboxyethenyl]phenyl]-2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]hexanoic acid?
The IUPAC name of 6-[[2-[4-[(E)-2-carboxyethenyl]phenyl]-2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]hexanoic acid (CID 59926019) is 6-[[2-[4-[(E)-2-carboxyethenyl]phenyl]-2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[2-[4-[(E)-2-carboxyethenyl]phenyl]-2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]hexanoic acid?
The canonical SMILES for 6-[[2-[4-[(E)-2-carboxyethenyl]phenyl]-2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]hexanoic acid is O=C(O)/C=C/c1ccc(C(OC(=O)/C=C/c2ccc(F)cc2)C(=O)NCCCCCC(=O)O)cc1.
What is the InChIKey of 6-[[2-[4-[(E)-2-carboxyethenyl]phenyl]-2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]hexanoic acid?
The InChIKey is KLGIOENCCKRTGX-KAVGSWPWSA-N. The full InChI is InChI=1S/C26H26FNO7/c27-21-13-7-19(8-14-21)10-16-24(33)35-25(26(34)28-17-3-1-2-4-22(29)30)20-11-5-18(6-12-20)9-15-23(31)32/h5-16,25H,1-4,17H2,(H,28,34)(H,29,30)(H,31,32)/b15-9+,16-10+.
What are the key properties of 6-[[2-[4-[(E)-2-carboxyethenyl]phenyl]-2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]hexanoic acid?
6-[[2-[4-[(E)-2-carboxyethenyl]phenyl]-2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]hexanoic acid has a molecular weight of 483.49 g/mol, XLogP of 3.98, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[4-[(E)-2-carboxyethenyl]phenyl]-2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]hexanoic acid is sourced from PubChem (CID 59926019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).