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

C28H24Cl2FNO4 — CID 137347970

IUPAC(E,2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pent-3-enoic acid
SMILESC/C=C/[C@H](C(=O)O)N1C(=O)[C@H](Cc2ccc(F)cc2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(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+/t23-,24+,25-,26+/m1/s1
InChIKeyKFJHASQDDHBQDA-GYEZOCHYSA-N
MW528.41 g/mol
LogP6.41
Rot. Bonds7

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

(E,2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pent-3-enoic acid (PubChem CID 137347970) has the molecular formula C28H24Cl2FNO4 and a molecular weight of 528.41 g/mol. Its IUPAC name is (E,2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pent-3-enoic acid.

Molecular Properties

Compound Name(E,2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pent-3-enoic acid
PubChem CID137347970
Molecular FormulaC28H24Cl2FNO4
Molecular Weight528.41 g/mol
Exact Mass527.11
IUPAC Name(E,2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pent-3-enoic acid
SMILESC/C=C/[C@H](C(=O)O)N1C(=O)[C@H](Cc2ccc(F)cc2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(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+/t23-,24+,25-,26+/m1/s1
InChIKeyKFJHASQDDHBQDA-GYEZOCHYSA-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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Related Compounds

(R)-2-((2S,5R,6S)-2-(4-Fluorobenzyl)-5,6-bis(4-chlorophenyl)-3-oxomorpholino)pentanoic acid
CID 71305072
{(2s,5r,6s)-6-(3-Chlorophenyl)-5-(4-Chlorophenyl)-4-[(2s)-1-Hydroxybutan-2-Yl]-3-Oxomorpholin-2-Yl}acetic Acid
CID 71305074
(2s,5r,6s)-2-Benzyl-5,6-Bis(4-Chlorophenyl)-4-Methylmorpholin-3-One
CID 71305071
2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]acetic acid
CID 71544022
2-[(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]acetic acid
CID 71663696
2-[(2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]acetic acid
CID 71663699
2-((2R,5R,6R)-6-(3-Chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl)acetic acid
CID 71663864
3-[(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]propanoic acid
CID 71663698
US11407721, Example 56
CID 86280698
US11407721, Example 27
CID 86281780
US11407721, Example 28
CID 86281911
US11407721, Example 29
CID 86282047

Frequently Asked Questions

What is the IUPAC name of (E,2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pent-3-enoic acid?
The IUPAC name of (E,2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pent-3-enoic acid (CID 137347970) is (E,2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pent-3-enoic acid.
What is the SMILES notation for (E,2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pent-3-enoic acid?
The canonical SMILES for (E,2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pent-3-enoic acid is C/C=C/[C@H](C(=O)O)N1C(=O)[C@H](Cc2ccc(F)cc2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (E,2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pent-3-enoic acid?
The InChIKey is KFJHASQDDHBQDA-GYEZOCHYSA-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+/t23-,24+,25-,26+/m1/s1.
What are the key properties of (E,2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pent-3-enoic acid?
(E,2R)-2-[(2S,3R,6S)-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,2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pent-3-enoic acid is sourced from PubChem (CID 137347970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).