2-[2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanal

C28H26Cl2FNO3 — CID 123473411

IUPAC2-[2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanal
SMILESCCCC(C=O)N1C(=O)C(Cc2ccc(F)cc2)OC(c2ccc(Cl)cc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C28H26Cl2FNO3/c1-2-3-24(17-33)32-26(19-6-10-21(29)11-7-19)27(20-8-12-22(30)13-9-20)35-25(28(32)34)16-18-4-14-23(31)15-5-18/h4-15,17,24-27H,2-3,16H2,1H3
InChIKeyFPRXOSZCVBMVBV-UHFFFAOYSA-N
MW514.42 g/mol
LogP6.75
Rot. Bonds8

About 2-[2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanal

2-[2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanal (PubChem CID 123473411) has the molecular formula C28H26Cl2FNO3 and a molecular weight of 514.42 g/mol. Its IUPAC name is 2-[2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanal.

Molecular Properties

Compound Name2-[2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanal
PubChem CID123473411
Molecular FormulaC28H26Cl2FNO3
Molecular Weight514.42 g/mol
Exact Mass513.13
IUPAC Name2-[2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanal
SMILESCCCC(C=O)N1C(=O)C(Cc2ccc(F)cc2)OC(c2ccc(Cl)cc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C28H26Cl2FNO3/c1-2-3-24(17-33)32-26(19-6-10-21(29)11-7-19)27(20-8-12-22(30)13-9-20)35-25(28(32)34)16-18-4-14-23(31)15-5-18/h4-15,17,24-27H,2-3,16H2,1H3
InChIKeyFPRXOSZCVBMVBV-UHFFFAOYSA-N
XLogP6.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.42
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]-2-(4-chlorophenyl)acetamide
CID 90357801
methyl 1-[(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoyl]azetidine-3-carboxylate
CID 118622935
methyl 1-[2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoyl]azetidine-3-carboxylate
CID 118622936
(2S)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]-N-cyclopropylsulfonylpentanamide
CID 90357117
(2S,5R,6S)-5,6-bis(4-chlorophenyl)-2-[(3-fluoro-4-iodophenyl)methyl]-4-[(1S)-1-isocyanobutyl]morpholin-3-one
CID 161226594
(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(3-fluoro-4-iodophenyl)methyl]-5-oxomorpholin-4-yl]pentanamide
CID 90372044
(2S)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoic acid;(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoic acid
CID 158321679
(2S)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid;(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid
CID 162217890
(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid
CID 90358104
4-[2-(4-aminophenyl)-6-[(4-fluorophenyl)methyl]-5-oxo-3-(4-propylphenyl)morpholin-4-yl]heptanoic acid
CID 123301625
chlorobenzene;2-[2-[(4-fluorophenyl)methyl]-3-oxomorpholin-4-yl]pentanal
CID 144688289
ethyl (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoate
CID 118632013

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanal?
The IUPAC name of 2-[2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanal (CID 123473411) is 2-[2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanal.
What is the SMILES notation for 2-[2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanal?
The canonical SMILES for 2-[2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanal is CCCC(C=O)N1C(=O)C(Cc2ccc(F)cc2)OC(c2ccc(Cl)cc2)C1c1ccc(Cl)cc1.
What is the InChIKey of 2-[2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanal?
The InChIKey is FPRXOSZCVBMVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2FNO3/c1-2-3-24(17-33)32-26(19-6-10-21(29)11-7-19)27(20-8-12-22(30)13-9-20)35-25(28(32)34)16-18-4-14-23(31)15-5-18/h4-15,17,24-27H,2-3,16H2,1H3.
What are the key properties of 2-[2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanal?
2-[2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanal has a molecular weight of 514.42 g/mol, XLogP of 6.75, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanal is sourced from PubChem (CID 123473411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).