2-[3,4-dichloro-1-[4-(difluoromethoxy)phenyl]pyrrol-2-yl]-2-oxoacetaldehyde

C13H7Cl2F2NO3 — CID 174395103

IUPAC2-[3,4-dichloro-1-[4-(difluoromethoxy)phenyl]pyrrol-2-yl]-2-oxoacetaldehyde
SMILESO=CC(=O)c1c(Cl)c(Cl)cn1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C13H7Cl2F2NO3/c14-9-5-18(12(11(9)15)10(20)6-19)7-1-3-8(4-2-7)21-13(16)17/h1-6,13H
InChIKeyBXPLTARFHSUTOB-UHFFFAOYSA-N
MW334.11 g/mol
LogP3.77
Rot. Bonds5

About 2-[3,4-dichloro-1-[4-(difluoromethoxy)phenyl]pyrrol-2-yl]-2-oxoacetaldehyde

2-[3,4-dichloro-1-[4-(difluoromethoxy)phenyl]pyrrol-2-yl]-2-oxoacetaldehyde (PubChem CID 174395103) has the molecular formula C13H7Cl2F2NO3 and a molecular weight of 334.11 g/mol. Its IUPAC name is 2-[3,4-dichloro-1-[4-(difluoromethoxy)phenyl]pyrrol-2-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[3,4-dichloro-1-[4-(difluoromethoxy)phenyl]pyrrol-2-yl]-2-oxoacetaldehyde
PubChem CID174395103
Molecular FormulaC13H7Cl2F2NO3
Molecular Weight334.11 g/mol
Exact Mass332.98
IUPAC Name2-[3,4-dichloro-1-[4-(difluoromethoxy)phenyl]pyrrol-2-yl]-2-oxoacetaldehyde
SMILESO=CC(=O)c1c(Cl)c(Cl)cn1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C13H7Cl2F2NO3/c14-9-5-18(12(11(9)15)10(20)6-19)7-1-3-8(4-2-7)21-13(16)17/h1-6,13H
InChIKeyBXPLTARFHSUTOB-UHFFFAOYSA-N
XLogP3.77
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.11
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-acetyl-1-[4-(difluoromethoxy)phenyl]pyrrole-2-carboxylic acid
CID 114602984
(E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 19542952
[4-(difluoromethoxy)phenyl] N-methylcarbamate
CID 165349276
4-(difluoromethoxy)benzaldehyde
CID 2736986
1,3-bis[4-(difluoromethoxy)phenyl]urea
CID 11537485
2-[[4-(difluoromethoxy)phenyl]methylidene]-3-methylbutanal
CID 79335302
4-[4-(difluoromethoxy)anilino]-N-methylbutanamide
CID 63892048
3-[4-(difluoromethoxy)phenyl]pyrimidin-4-one
CID 58589509
(5-chlorothiophen-2-yl)-[4-(difluoromethoxy)phenyl]methanone
CID 43338874
1,3,5-trichloro-2-[2-chloro-4-(difluoromethoxy)phenyl]benzene
CID 134627689
ethyl 2-chloro-2-[[4-(difluoromethoxy)phenyl]hydrazinylidene]acetate
CID 86674809
2-chloro-N-[4-(difluoromethoxy)phenyl]-5-hydroxybenzamide
CID 106501367

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-dichloro-1-[4-(difluoromethoxy)phenyl]pyrrol-2-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[3,4-dichloro-1-[4-(difluoromethoxy)phenyl]pyrrol-2-yl]-2-oxoacetaldehyde (CID 174395103) is 2-[3,4-dichloro-1-[4-(difluoromethoxy)phenyl]pyrrol-2-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[3,4-dichloro-1-[4-(difluoromethoxy)phenyl]pyrrol-2-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[3,4-dichloro-1-[4-(difluoromethoxy)phenyl]pyrrol-2-yl]-2-oxoacetaldehyde is O=CC(=O)c1c(Cl)c(Cl)cn1-c1ccc(OC(F)F)cc1.
What is the InChIKey of 2-[3,4-dichloro-1-[4-(difluoromethoxy)phenyl]pyrrol-2-yl]-2-oxoacetaldehyde?
The InChIKey is BXPLTARFHSUTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2F2NO3/c14-9-5-18(12(11(9)15)10(20)6-19)7-1-3-8(4-2-7)21-13(16)17/h1-6,13H.
What are the key properties of 2-[3,4-dichloro-1-[4-(difluoromethoxy)phenyl]pyrrol-2-yl]-2-oxoacetaldehyde?
2-[3,4-dichloro-1-[4-(difluoromethoxy)phenyl]pyrrol-2-yl]-2-oxoacetaldehyde has a molecular weight of 334.11 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-dichloro-1-[4-(difluoromethoxy)phenyl]pyrrol-2-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 174395103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).