(E)-but-2-enedioic acid;(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one

C18H13ClF3NO6 — CID 175206874

IUPAC(E)-but-2-enedioic acid;(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
SMILESO=C(O)/C=C/C(=O)O.O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1
InChIInChI=1S/C14H9ClF3NO2.C4H4O4/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8;5-3(6)1-2-4(7)8/h3-4,7-8H,1-2H2,(H,19,20);1-2H,(H,5,6)(H,7,8)/b;2-1+/t13-;/m0./s1
InChIKeyYXFGYHYGQHBTSD-QDSMGTAFSA-N
MW431.75 g/mol
LogP3.78
Rot. Bonds2

About (E)-but-2-enedioic acid;(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one

(E)-but-2-enedioic acid;(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one (PubChem CID 175206874) has the molecular formula C18H13ClF3NO6 and a molecular weight of 431.75 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
PubChem CID175206874
Molecular FormulaC18H13ClF3NO6
Molecular Weight431.75 g/mol
Exact Mass431.04
IUPAC Name(E)-but-2-enedioic acid;(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
SMILESO=C(O)/C=C/C(=O)O.O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1
InChIInChI=1S/C14H9ClF3NO2.C4H4O4/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8;5-3(6)1-2-4(7)8/h3-4,7-8H,1-2H2,(H,19,20);1-2H,(H,5,6)(H,7,8)/b;2-1+/t13-;/m0./s1
InChIKeyYXFGYHYGQHBTSD-QDSMGTAFSA-N
XLogP3.78
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.75
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
The IUPAC name of (E)-but-2-enedioic acid;(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one (CID 175206874) is (E)-but-2-enedioic acid;(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one.
What is the SMILES notation for (E)-but-2-enedioic acid;(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
The canonical SMILES for (E)-but-2-enedioic acid;(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one is O=C(O)/C=C/C(=O)O.O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1.
What is the InChIKey of (E)-but-2-enedioic acid;(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
The InChIKey is YXFGYHYGQHBTSD-QDSMGTAFSA-N. The full InChI is InChI=1S/C14H9ClF3NO2.C4H4O4/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8;5-3(6)1-2-4(7)8/h3-4,7-8H,1-2H2,(H,19,20);1-2H,(H,5,6)(H,7,8)/b;2-1+/t13-;/m0./s1.
What are the key properties of (E)-but-2-enedioic acid;(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
(E)-but-2-enedioic acid;(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one has a molecular weight of 431.75 g/mol, XLogP of 3.78, 2 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;(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one is sourced from PubChem (CID 175206874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).