(Z)-but-2-enedioic acid;1-(4-fluorophenyl)-4-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)piperazin-1-yl]butan-1-one

C28H33FN2O5 — CID 6434555

IUPAC(Z)-but-2-enedioic acid;1-(4-fluorophenyl)-4-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)piperazin-1-yl]butan-1-one
SMILESO=C(CCCN1CCN(c2ccc3c(c2)CCCC3)CC1)c1ccc(F)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C24H29FN2O.C4H4O4/c25-22-10-7-20(8-11-22)24(28)6-3-13-26-14-16-27(17-15-26)23-12-9-19-4-1-2-5-21(19)18-23;5-3(6)1-2-4(7)8/h7-12,18H,1-6,13-17H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeySXOPNYCIYICNNA-BTJKTKAUSA-N
MW496.58 g/mol
LogP4.20
Rot. Bonds8

About (Z)-but-2-enedioic acid;1-(4-fluorophenyl)-4-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)piperazin-1-yl]butan-1-one

(Z)-but-2-enedioic acid;1-(4-fluorophenyl)-4-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)piperazin-1-yl]butan-1-one (PubChem CID 6434555) has the molecular formula C28H33FN2O5 and a molecular weight of 496.58 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-(4-fluorophenyl)-4-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-(4-fluorophenyl)-4-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)piperazin-1-yl]butan-1-one
PubChem CID6434555
Molecular FormulaC28H33FN2O5
Molecular Weight496.58 g/mol
Exact Mass496.24
IUPAC Name(Z)-but-2-enedioic acid;1-(4-fluorophenyl)-4-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)piperazin-1-yl]butan-1-one
SMILESO=C(CCCN1CCN(c2ccc3c(c2)CCCC3)CC1)c1ccc(F)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C24H29FN2O.C4H4O4/c25-22-10-7-20(8-11-22)24(28)6-3-13-26-14-16-27(17-15-26)23-12-9-19-4-1-2-5-21(19)18-23;5-3(6)1-2-4(7)8/h7-12,18H,1-6,13-17H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeySXOPNYCIYICNNA-BTJKTKAUSA-N
XLogP4.20
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.58
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1-(4-fluorophenyl)-4-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)piperazin-1-yl]butan-1-one?
The IUPAC name of (Z)-but-2-enedioic acid;1-(4-fluorophenyl)-4-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)piperazin-1-yl]butan-1-one (CID 6434555) is (Z)-but-2-enedioic acid;1-(4-fluorophenyl)-4-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-(4-fluorophenyl)-4-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)piperazin-1-yl]butan-1-one?
The canonical SMILES for (Z)-but-2-enedioic acid;1-(4-fluorophenyl)-4-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)piperazin-1-yl]butan-1-one is O=C(CCCN1CCN(c2ccc3c(c2)CCCC3)CC1)c1ccc(F)cc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-(4-fluorophenyl)-4-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)piperazin-1-yl]butan-1-one?
The InChIKey is SXOPNYCIYICNNA-BTJKTKAUSA-N. The full InChI is InChI=1S/C24H29FN2O.C4H4O4/c25-22-10-7-20(8-11-22)24(28)6-3-13-26-14-16-27(17-15-26)23-12-9-19-4-1-2-5-21(19)18-23;5-3(6)1-2-4(7)8/h7-12,18H,1-6,13-17H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-(4-fluorophenyl)-4-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)piperazin-1-yl]butan-1-one?
(Z)-but-2-enedioic acid;1-(4-fluorophenyl)-4-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)piperazin-1-yl]butan-1-one has a molecular weight of 496.58 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1-(4-fluorophenyl)-4-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 6434555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).