5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(1-phenylethoxy)benzoic acid

C23H27NO4 — CID 10786096

IUPAC5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(1-phenylethoxy)benzoic acid
SMILESCCN(CC)C(=O)/C=C(\C)c1ccc(OC(C)c2ccccc2)c(C(=O)O)c1
InChIInChI=1S/C23H27NO4/c1-5-24(6-2)22(25)14-16(3)19-12-13-21(20(15-19)23(26)27)28-17(4)18-10-8-7-9-11-18/h7-15,17H,5-6H2,1-4H3,(H,26,27)/b16-14+
InChIKeyXMQHPUOEXQMLGR-JQIJEIRASA-N
MW381.47 g/mol
LogP4.80
Rot. Bonds8

About 5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(1-phenylethoxy)benzoic acid

5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(1-phenylethoxy)benzoic acid (PubChem CID 10786096) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is 5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(1-phenylethoxy)benzoic acid.

Molecular Properties

Compound Name5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(1-phenylethoxy)benzoic acid
PubChem CID10786096
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(1-phenylethoxy)benzoic acid
SMILESCCN(CC)C(=O)/C=C(\C)c1ccc(OC(C)c2ccccc2)c(C(=O)O)c1
InChIInChI=1S/C23H27NO4/c1-5-24(6-2)22(25)14-16(3)19-12-13-21(20(15-19)23(26)27)28-17(4)18-10-8-7-9-11-18/h7-15,17H,5-6H2,1-4H3,(H,26,27)/b16-14+
InChIKeyXMQHPUOEXQMLGR-JQIJEIRASA-N
XLogP4.80
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(1-phenylethoxy)benzoic acid?
The IUPAC name of 5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(1-phenylethoxy)benzoic acid (CID 10786096) is 5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(1-phenylethoxy)benzoic acid.
What is the SMILES notation for 5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(1-phenylethoxy)benzoic acid?
The canonical SMILES for 5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(1-phenylethoxy)benzoic acid is CCN(CC)C(=O)/C=C(\C)c1ccc(OC(C)c2ccccc2)c(C(=O)O)c1.
What is the InChIKey of 5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(1-phenylethoxy)benzoic acid?
The InChIKey is XMQHPUOEXQMLGR-JQIJEIRASA-N. The full InChI is InChI=1S/C23H27NO4/c1-5-24(6-2)22(25)14-16(3)19-12-13-21(20(15-19)23(26)27)28-17(4)18-10-8-7-9-11-18/h7-15,17H,5-6H2,1-4H3,(H,26,27)/b16-14+.
What are the key properties of 5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(1-phenylethoxy)benzoic acid?
5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(1-phenylethoxy)benzoic acid has a molecular weight of 381.47 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(1-phenylethoxy)benzoic acid is sourced from PubChem (CID 10786096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).