2-[[4-[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid

C23H27NO7S — CID 55353539

IUPAC2-[[4-[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid
SMILESCCCCOc1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)NCC(=O)O)cc2)cc1OCC
InChIInChI=1S/C23H27NO7S/c1-3-5-14-31-21-13-7-17(15-22(21)30-4-2)6-12-20(25)18-8-10-19(11-9-18)32(28,29)24-16-23(26)27/h6-13,15,24H,3-5,14,16H2,1-2H3,(H,26,27)/b12-6+
InChIKeyIOOVZLQDLVVSKX-WUXMJOGZSA-N
MW461.54 g/mol
LogP3.52
Rot. Bonds13

About 2-[[4-[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid

2-[[4-[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid (PubChem CID 55353539) has the molecular formula C23H27NO7S and a molecular weight of 461.54 g/mol. Its IUPAC name is 2-[[4-[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid
PubChem CID55353539
Molecular FormulaC23H27NO7S
Molecular Weight461.54 g/mol
Exact Mass461.15
IUPAC Name2-[[4-[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid
SMILESCCCCOc1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)NCC(=O)O)cc2)cc1OCC
InChIInChI=1S/C23H27NO7S/c1-3-5-14-31-21-13-7-17(15-22(21)30-4-2)6-12-20(25)18-8-10-19(11-9-18)32(28,29)24-16-23(26)27/h6-13,15,24H,3-5,14,16H2,1-2H3,(H,26,27)/b12-6+
InChIKeyIOOVZLQDLVVSKX-WUXMJOGZSA-N
XLogP3.52
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[[4-[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid?
The IUPAC name of 2-[[4-[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid (CID 55353539) is 2-[[4-[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[4-[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid?
The canonical SMILES for 2-[[4-[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid is CCCCOc1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)NCC(=O)O)cc2)cc1OCC.
What is the InChIKey of 2-[[4-[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid?
The InChIKey is IOOVZLQDLVVSKX-WUXMJOGZSA-N. The full InChI is InChI=1S/C23H27NO7S/c1-3-5-14-31-21-13-7-17(15-22(21)30-4-2)6-12-20(25)18-8-10-19(11-9-18)32(28,29)24-16-23(26)27/h6-13,15,24H,3-5,14,16H2,1-2H3,(H,26,27)/b12-6+.
What are the key properties of 2-[[4-[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid?
2-[[4-[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid has a molecular weight of 461.54 g/mol, XLogP of 3.52, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid is sourced from PubChem (CID 55353539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).