2-[2-(3,4-dichlorophenyl)-4-(3,4-difluorophenyl)-5-oxomorpholin-2-yl]acetaldehyde

C18H13Cl2F2NO3 — CID 87593087

IUPAC2-[2-(3,4-dichlorophenyl)-4-(3,4-difluorophenyl)-5-oxomorpholin-2-yl]acetaldehyde
SMILESO=CCC1(c2ccc(Cl)c(Cl)c2)CN(c2ccc(F)c(F)c2)C(=O)CO1
InChIInChI=1S/C18H13Cl2F2NO3/c19-13-3-1-11(7-14(13)20)18(5-6-24)10-23(17(25)9-26-18)12-2-4-15(21)16(22)8-12/h1-4,6-8H,5,9-10H2
InChIKeyMFBHDBQNHOMFAZ-UHFFFAOYSA-N
MW400.21 g/mol
LogP4.12
Rot. Bonds4

About 2-[2-(3,4-dichlorophenyl)-4-(3,4-difluorophenyl)-5-oxomorpholin-2-yl]acetaldehyde

2-[2-(3,4-dichlorophenyl)-4-(3,4-difluorophenyl)-5-oxomorpholin-2-yl]acetaldehyde (PubChem CID 87593087) has the molecular formula C18H13Cl2F2NO3 and a molecular weight of 400.21 g/mol. Its IUPAC name is 2-[2-(3,4-dichlorophenyl)-4-(3,4-difluorophenyl)-5-oxomorpholin-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[2-(3,4-dichlorophenyl)-4-(3,4-difluorophenyl)-5-oxomorpholin-2-yl]acetaldehyde
PubChem CID87593087
Molecular FormulaC18H13Cl2F2NO3
Molecular Weight400.21 g/mol
Exact Mass399.02
IUPAC Name2-[2-(3,4-dichlorophenyl)-4-(3,4-difluorophenyl)-5-oxomorpholin-2-yl]acetaldehyde
SMILESO=CCC1(c2ccc(Cl)c(Cl)c2)CN(c2ccc(F)c(F)c2)C(=O)CO1
InChIInChI=1S/C18H13Cl2F2NO3/c19-13-3-1-11(7-14(13)20)18(5-6-24)10-23(17(25)9-26-18)12-2-4-15(21)16(22)8-12/h1-4,6-8H,5,9-10H2
InChIKeyMFBHDBQNHOMFAZ-UHFFFAOYSA-N
XLogP4.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.21
LogP ≤ 54.12
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

N-[1-[2-[4-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-5-oxomorpholin-2-yl]ethyl]-4-phenylpiperidin-4-yl]acetamide
CID 67013731
2-[2-[2-(3,4-difluorophenyl)-5-oxo-4-phenylmorpholin-2-yl]ethyl]benzoic acid
CID 68838198
6-(3,4-dichlorophenyl)-6-[2-[4-(3-fluorophenyl)-4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]ethyl]-4-phenylmorpholin-3-one
CID 68829209
6-(3,4-dichlorophenyl)-6-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-4-phenylmorpholin-3-one
CID 67012516
N-[2-[(2R)-2-(3,4-difluorophenyl)-5-oxo-4-phenylmorpholin-2-yl]ethyl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 69344350
4-(3,4-difluorophenyl)-9-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 15980160
2-[4-benzyl-2-(3,4-dichlorophenyl)-5-oxomorpholin-2-yl]ethyl methanesulfonate
CID 19591389
2-[(3S)-3-(3,4-dichlorophenyl)-1-(6-methyl-2-pyridinyl)-6-oxopiperidin-3-yl]acetaldehyde
CID 58649119
1-(4-chloro-3-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671508
1-(3,4-dichlorophenyl)-4-methylpent-3-en-2-one
CID 79190694
1-(4-chloro-3-fluorophenyl)-4-methylpent-3-en-2-one
CID 107884163
2-chloro-5-(3-oxomorpholin-4-yl)benzaldehyde
CID 91756748

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dichlorophenyl)-4-(3,4-difluorophenyl)-5-oxomorpholin-2-yl]acetaldehyde?
The IUPAC name of 2-[2-(3,4-dichlorophenyl)-4-(3,4-difluorophenyl)-5-oxomorpholin-2-yl]acetaldehyde (CID 87593087) is 2-[2-(3,4-dichlorophenyl)-4-(3,4-difluorophenyl)-5-oxomorpholin-2-yl]acetaldehyde.
What is the SMILES notation for 2-[2-(3,4-dichlorophenyl)-4-(3,4-difluorophenyl)-5-oxomorpholin-2-yl]acetaldehyde?
The canonical SMILES for 2-[2-(3,4-dichlorophenyl)-4-(3,4-difluorophenyl)-5-oxomorpholin-2-yl]acetaldehyde is O=CCC1(c2ccc(Cl)c(Cl)c2)CN(c2ccc(F)c(F)c2)C(=O)CO1.
What is the InChIKey of 2-[2-(3,4-dichlorophenyl)-4-(3,4-difluorophenyl)-5-oxomorpholin-2-yl]acetaldehyde?
The InChIKey is MFBHDBQNHOMFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2F2NO3/c19-13-3-1-11(7-14(13)20)18(5-6-24)10-23(17(25)9-26-18)12-2-4-15(21)16(22)8-12/h1-4,6-8H,5,9-10H2.
What are the key properties of 2-[2-(3,4-dichlorophenyl)-4-(3,4-difluorophenyl)-5-oxomorpholin-2-yl]acetaldehyde?
2-[2-(3,4-dichlorophenyl)-4-(3,4-difluorophenyl)-5-oxomorpholin-2-yl]acetaldehyde has a molecular weight of 400.21 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dichlorophenyl)-4-(3,4-difluorophenyl)-5-oxomorpholin-2-yl]acetaldehyde is sourced from PubChem (CID 87593087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).