(E)-but-2-enedioic acid;4-phenoxybenzamide

C17H15NO6 — CID 68593915

IUPAC(E)-but-2-enedioic acid;4-phenoxybenzamide
SMILESNC(=O)c1ccc(Oc2ccccc2)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C13H11NO2.C4H4O4/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11;5-3(6)1-2-4(7)8/h1-9H,(H2,14,15);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyJAVKGLJSGHNIIB-WLHGVMLRSA-N
MW329.31 g/mol
LogP2.29
Rot. Bonds5

About (E)-but-2-enedioic acid;4-phenoxybenzamide

(E)-but-2-enedioic acid;4-phenoxybenzamide (PubChem CID 68593915) has the molecular formula C17H15NO6 and a molecular weight of 329.31 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;4-phenoxybenzamide.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;4-phenoxybenzamide
PubChem CID68593915
Molecular FormulaC17H15NO6
Molecular Weight329.31 g/mol
Exact Mass329.09
IUPAC Name(E)-but-2-enedioic acid;4-phenoxybenzamide
SMILESNC(=O)c1ccc(Oc2ccccc2)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C13H11NO2.C4H4O4/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11;5-3(6)1-2-4(7)8/h1-9H,(H2,14,15);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyJAVKGLJSGHNIIB-WLHGVMLRSA-N
XLogP2.29
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-carbamoylphenoxy)benzamide
CID 156597124
4-(4-hydroxyphenoxy)benzamide
CID 60869896
(E)-3-[4-(4-phenoxybenzoyl)phenyl]prop-2-enoic acid
CID 11501077
4-[4-[(benzylamino)methyl]phenoxy]benzamide
CID 59730151
(E)-but-2-enedioic acid;4-fluorobenzamide
CID 69010186
4-(4-fluorophenoxy)benzamide
CID 22142233
4-phenoxybenzoic acid;hydrochloride
CID 70385625
3-[2-(4-phenoxyphenyl)ethenyl]benzamide
CID 59728752
4-phenoxybenzoyl bromide
CID 116924551
ethane;[4-(4-phenoxybenzoyl)phenyl]-(4-phenoxyphenyl)methanone
CID 142280871
4-(4-phenoxyphenoxy)benzoyl fluoride
CID 19017949
4-[4-(hydrazinecarbonyl)phenoxy]benzamide
CID 145084998

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;4-phenoxybenzamide?
The IUPAC name of (E)-but-2-enedioic acid;4-phenoxybenzamide (CID 68593915) is (E)-but-2-enedioic acid;4-phenoxybenzamide.
What is the SMILES notation for (E)-but-2-enedioic acid;4-phenoxybenzamide?
The canonical SMILES for (E)-but-2-enedioic acid;4-phenoxybenzamide is NC(=O)c1ccc(Oc2ccccc2)cc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;4-phenoxybenzamide?
The InChIKey is JAVKGLJSGHNIIB-WLHGVMLRSA-N. The full InChI is InChI=1S/C13H11NO2.C4H4O4/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11;5-3(6)1-2-4(7)8/h1-9H,(H2,14,15);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;4-phenoxybenzamide?
(E)-but-2-enedioic acid;4-phenoxybenzamide has a molecular weight of 329.31 g/mol, XLogP of 2.29, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;4-phenoxybenzamide is sourced from PubChem (CID 68593915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).