(E)-but-2-enedioic acid;1-[2-(4-chloro-2-fluorophenyl)phenyl]but-3-en-1-amine

C20H19ClFNO4 — CID 157151703

IUPAC(E)-but-2-enedioic acid;1-[2-(4-chloro-2-fluorophenyl)phenyl]but-3-en-1-amine
SMILESC=CCC(N)c1ccccc1-c1ccc(Cl)cc1F.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H15ClFN.C4H4O4/c1-2-5-16(19)14-7-4-3-6-12(14)13-9-8-11(17)10-15(13)18;5-3(6)1-2-4(7)8/h2-4,6-10,16H,1,5,19H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyALIDQIHIUIBVAN-WLHGVMLRSA-N
MW391.83 g/mol
LogP4.43
Rot. Bonds6

About (E)-but-2-enedioic acid;1-[2-(4-chloro-2-fluorophenyl)phenyl]but-3-en-1-amine

(E)-but-2-enedioic acid;1-[2-(4-chloro-2-fluorophenyl)phenyl]but-3-en-1-amine (PubChem CID 157151703) has the molecular formula C20H19ClFNO4 and a molecular weight of 391.83 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-[2-(4-chloro-2-fluorophenyl)phenyl]but-3-en-1-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-[2-(4-chloro-2-fluorophenyl)phenyl]but-3-en-1-amine
PubChem CID157151703
Molecular FormulaC20H19ClFNO4
Molecular Weight391.83 g/mol
Exact Mass391.10
IUPAC Name(E)-but-2-enedioic acid;1-[2-(4-chloro-2-fluorophenyl)phenyl]but-3-en-1-amine
SMILESC=CCC(N)c1ccccc1-c1ccc(Cl)cc1F.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H15ClFN.C4H4O4/c1-2-5-16(19)14-7-4-3-6-12(14)13-9-8-11(17)10-15(13)18;5-3(6)1-2-4(7)8/h2-4,6-10,16H,1,5,19H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyALIDQIHIUIBVAN-WLHGVMLRSA-N
XLogP4.43
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.83
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-but-2-enedioic acid;1-[2-(4-fluorophenyl)phenyl]but-3-en-1-amine
CID 159321301
1-[2-(1,3-benzoxazol-2-yl)phenyl]but-3-en-1-amine;(E)-but-2-enedioic acid
CID 158840978
(1R)-1-(4-chloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride
CID 171202914
1-(5-chloro-2-fluorophenyl)but-3-en-1-amine
CID 55270710
(E)-but-2-enedioic acid;1-[2-(5-phenyl-1,2-oxazol-3-yl)phenyl]but-3-en-1-amine
CID 159992821
(1S)-1-[2-(1,2-benzoxazol-3-yl)-4-fluorophenyl]but-3-en-1-amine;(E)-but-2-enedioic acid
CID 159552619
1-(2-chlorophenyl)but-3-en-1-amine
CID 15322297
(E)-but-2-enedioic acid;1-[2-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]phenyl]but-3-en-1-amine
CID 158609991
(1S)-1-(2-chlorophenyl)but-3-en-1-amine;hydrochloride
CID 50999277
2-[(1R)-1-aminobut-3-enyl]-4-chloro-6-fluorophenol
CID 131143638
(1S)-1-(2-chloro-3-fluorophenyl)but-3-en-1-amine
CID 55272952
2-[(1R)-1-aminobut-3-enyl]-6-fluorophenol;hydrochloride
CID 171198918

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-[2-(4-chloro-2-fluorophenyl)phenyl]but-3-en-1-amine?
The IUPAC name of (E)-but-2-enedioic acid;1-[2-(4-chloro-2-fluorophenyl)phenyl]but-3-en-1-amine (CID 157151703) is (E)-but-2-enedioic acid;1-[2-(4-chloro-2-fluorophenyl)phenyl]but-3-en-1-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-[2-(4-chloro-2-fluorophenyl)phenyl]but-3-en-1-amine?
The canonical SMILES for (E)-but-2-enedioic acid;1-[2-(4-chloro-2-fluorophenyl)phenyl]but-3-en-1-amine is C=CCC(N)c1ccccc1-c1ccc(Cl)cc1F.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-[2-(4-chloro-2-fluorophenyl)phenyl]but-3-en-1-amine?
The InChIKey is ALIDQIHIUIBVAN-WLHGVMLRSA-N. The full InChI is InChI=1S/C16H15ClFN.C4H4O4/c1-2-5-16(19)14-7-4-3-6-12(14)13-9-8-11(17)10-15(13)18;5-3(6)1-2-4(7)8/h2-4,6-10,16H,1,5,19H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-[2-(4-chloro-2-fluorophenyl)phenyl]but-3-en-1-amine?
(E)-but-2-enedioic acid;1-[2-(4-chloro-2-fluorophenyl)phenyl]but-3-en-1-amine has a molecular weight of 391.83 g/mol, XLogP of 4.43, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-[2-(4-chloro-2-fluorophenyl)phenyl]but-3-en-1-amine is sourced from PubChem (CID 157151703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).