(E)-2-[2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pent-3-enoic acid

C28H24Cl2FNO4 — CID 139033303

IUPAC(E)-2-[2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pent-3-enoic acid
SMILESC/C=C/C(C(=O)O)N1C(=O)C(Cc2ccc(F)cc2)OC(c2ccc(Cl)cc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C28H24Cl2FNO4/c1-2-3-23(28(34)35)32-25(18-6-10-20(29)11-7-18)26(19-8-12-21(30)13-9-19)36-24(27(32)33)16-17-4-14-22(31)15-5-17/h2-15,23-26H,16H2,1H3,(H,34,35)/b3-2+
InChIKeyKFJHASQDDHBQDA-NSCUHMNNSA-N
MW528.41 g/mol
LogP6.41
Rot. Bonds7

About (E)-2-[2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pent-3-enoic acid

(E)-2-[2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pent-3-enoic acid (PubChem CID 139033303) has the molecular formula C28H24Cl2FNO4 and a molecular weight of 528.41 g/mol. Its IUPAC name is (E)-2-[2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pent-3-enoic acid.

Molecular Properties

Compound Name(E)-2-[2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pent-3-enoic acid
PubChem CID139033303
Molecular FormulaC28H24Cl2FNO4
Molecular Weight528.41 g/mol
Exact Mass527.11
IUPAC Name(E)-2-[2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pent-3-enoic acid
SMILESC/C=C/C(C(=O)O)N1C(=O)C(Cc2ccc(F)cc2)OC(c2ccc(Cl)cc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C28H24Cl2FNO4/c1-2-3-23(28(34)35)32-25(18-6-10-20(29)11-7-18)26(19-8-12-21(30)13-9-19)36-24(27(32)33)16-17-4-14-22(31)15-5-17/h2-15,23-26H,16H2,1H3,(H,34,35)/b3-2+
InChIKeyKFJHASQDDHBQDA-NSCUHMNNSA-N
XLogP6.41
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.41
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pent-3-enoic acid?
The IUPAC name of (E)-2-[2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pent-3-enoic acid (CID 139033303) is (E)-2-[2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pent-3-enoic acid.
What is the SMILES notation for (E)-2-[2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pent-3-enoic acid?
The canonical SMILES for (E)-2-[2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pent-3-enoic acid is C/C=C/C(C(=O)O)N1C(=O)C(Cc2ccc(F)cc2)OC(c2ccc(Cl)cc2)C1c1ccc(Cl)cc1.
What is the InChIKey of (E)-2-[2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pent-3-enoic acid?
The InChIKey is KFJHASQDDHBQDA-NSCUHMNNSA-N. The full InChI is InChI=1S/C28H24Cl2FNO4/c1-2-3-23(28(34)35)32-25(18-6-10-20(29)11-7-18)26(19-8-12-21(30)13-9-19)36-24(27(32)33)16-17-4-14-22(31)15-5-17/h2-15,23-26H,16H2,1H3,(H,34,35)/b3-2+.
What are the key properties of (E)-2-[2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pent-3-enoic acid?
(E)-2-[2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pent-3-enoic acid has a molecular weight of 528.41 g/mol, XLogP of 6.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pent-3-enoic acid is sourced from PubChem (CID 139033303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).