1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidine-2-carbaldehyde

C22H24ClF2NO4 — CID 174685467

IUPAC1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidine-2-carbaldehyde
SMILESCOc1cccc(OC)c1C1CC(C)C(C=O)N1Cc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C22H24ClF2NO4/c1-13-9-16(21-19(28-2)5-4-6-20(21)29-3)26(17(13)12-27)11-14-7-8-18(15(23)10-14)30-22(24)25/h4-8,10,12-13,16-17,22H,9,11H2,1-3H3
InChIKeyBINPTBBEQIWHQE-UHFFFAOYSA-N
MW439.89 g/mol
LogP5.11
Rot. Bonds8

About 1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidine-2-carbaldehyde

1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidine-2-carbaldehyde (PubChem CID 174685467) has the molecular formula C22H24ClF2NO4 and a molecular weight of 439.89 g/mol. Its IUPAC name is 1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidine-2-carbaldehyde
PubChem CID174685467
Molecular FormulaC22H24ClF2NO4
Molecular Weight439.89 g/mol
Exact Mass439.14
IUPAC Name1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidine-2-carbaldehyde
SMILESCOc1cccc(OC)c1C1CC(C)C(C=O)N1Cc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C22H24ClF2NO4/c1-13-9-16(21-19(28-2)5-4-6-20(21)29-3)26(17(13)12-27)11-14-7-8-18(15(23)10-14)30-22(24)25/h4-8,10,12-13,16-17,22H,9,11H2,1-3H3
InChIKeyBINPTBBEQIWHQE-UHFFFAOYSA-N
XLogP5.11
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.89
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 69081778
CID 69081778
CID 69081846
CID 69081846
CID 69082451
CID 69082451
CID 69082779
CID 69082779
CID 69083764
CID 69083764
CID 69085446
CID 69085446
CID 69081776
CID 69081776
CID 69082449
CID 69082449
CID 69085443
CID 69085443
CID 123368946
CID 123368946
CID 123430137
CID 123430137
CID 123868598
CID 123868598

Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidine-2-carbaldehyde?
The IUPAC name of 1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidine-2-carbaldehyde (CID 174685467) is 1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidine-2-carbaldehyde.
What is the SMILES notation for 1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidine-2-carbaldehyde?
The canonical SMILES for 1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidine-2-carbaldehyde is COc1cccc(OC)c1C1CC(C)C(C=O)N1Cc1ccc(OC(F)F)c(Cl)c1.
What is the InChIKey of 1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidine-2-carbaldehyde?
The InChIKey is BINPTBBEQIWHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF2NO4/c1-13-9-16(21-19(28-2)5-4-6-20(21)29-3)26(17(13)12-27)11-14-7-8-18(15(23)10-14)30-22(24)25/h4-8,10,12-13,16-17,22H,9,11H2,1-3H3.
What are the key properties of 1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidine-2-carbaldehyde?
1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidine-2-carbaldehyde has a molecular weight of 439.89 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidine-2-carbaldehyde is sourced from PubChem (CID 174685467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).