6-(2,6-dichloro-4-nitrophenoxy)-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde

C22H15Cl2FN2O4 — CID 175207480

IUPAC6-(2,6-dichloro-4-nitrophenoxy)-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
SMILESO=CC1c2ccc(Oc3c(Cl)cc([N+](=O)[O-])cc3Cl)cc2CCN1c1ccc(F)cc1
InChIInChI=1S/C22H15Cl2FN2O4/c23-19-10-16(27(29)30)11-20(24)22(19)31-17-5-6-18-13(9-17)7-8-26(21(18)12-28)15-3-1-14(25)2-4-15/h1-6,9-12,21H,7-8H2
InChIKeyMEBIJAZNTZPZMN-UHFFFAOYSA-N
MW461.28 g/mol
LogP6.14
Rot. Bonds5

About 6-(2,6-dichloro-4-nitrophenoxy)-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde

6-(2,6-dichloro-4-nitrophenoxy)-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde (PubChem CID 175207480) has the molecular formula C22H15Cl2FN2O4 and a molecular weight of 461.28 g/mol. Its IUPAC name is 6-(2,6-dichloro-4-nitrophenoxy)-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde.

Molecular Properties

Compound Name6-(2,6-dichloro-4-nitrophenoxy)-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
PubChem CID175207480
Molecular FormulaC22H15Cl2FN2O4
Molecular Weight461.28 g/mol
Exact Mass460.04
IUPAC Name6-(2,6-dichloro-4-nitrophenoxy)-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
SMILESO=CC1c2ccc(Oc3c(Cl)cc([N+](=O)[O-])cc3Cl)cc2CCN1c1ccc(F)cc1
InChIInChI=1S/C22H15Cl2FN2O4/c23-19-10-16(27(29)30)11-20(24)22(19)31-17-5-6-18-13(9-17)7-8-26(21(18)12-28)15-3-1-14(25)2-4-15/h1-6,9-12,21H,7-8H2
InChIKeyMEBIJAZNTZPZMN-UHFFFAOYSA-N
XLogP6.14
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.28
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(4-amino-2,6-dichlorophenoxy)-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
CID 175215551
6-(2,6-dichloro-4-nitrophenoxy)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
CID 175219700
6-(4-amino-2,6-dichlorophenoxy)-2-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
CID 175207478
2-(cyclopropylmethyl)-6-(2,6-dichloro-4-nitrophenoxy)-3,4-dihydro-1H-isoquinoline
CID 175701293
6-(4-amino-2,6-dichlorophenoxy)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
CID 175219698
2-(3-bromo-4-fluorophenoxy)-1,3-dichloro-5-nitrobenzene
CID 106891272
7-(2,6-dichloro-4-nitrophenoxy)-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one
CID 156693228
4-(2,6-dichloro-4-nitrophenoxy)aniline
CID 106891919
5-(2-chloro-4-nitrophenoxy)-2,3-dihydro-1H-isoindole-1-carbaldehyde;methanamine
CID 174585916
3-(2,6-dichloro-4-nitrophenoxy)-5-fluorobenzonitrile
CID 102818074
1,3-dichloro-2-[2-(chloromethyl)-4-fluorophenoxy]-5-nitrobenzene
CID 63565898
4-(2,6-dichloro-4-nitrophenoxy)-3-fluorobenzaldehyde
CID 62098122

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichloro-4-nitrophenoxy)-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde?
The IUPAC name of 6-(2,6-dichloro-4-nitrophenoxy)-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde (CID 175207480) is 6-(2,6-dichloro-4-nitrophenoxy)-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde.
What is the SMILES notation for 6-(2,6-dichloro-4-nitrophenoxy)-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde?
The canonical SMILES for 6-(2,6-dichloro-4-nitrophenoxy)-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde is O=CC1c2ccc(Oc3c(Cl)cc([N+](=O)[O-])cc3Cl)cc2CCN1c1ccc(F)cc1.
What is the InChIKey of 6-(2,6-dichloro-4-nitrophenoxy)-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde?
The InChIKey is MEBIJAZNTZPZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2FN2O4/c23-19-10-16(27(29)30)11-20(24)22(19)31-17-5-6-18-13(9-17)7-8-26(21(18)12-28)15-3-1-14(25)2-4-15/h1-6,9-12,21H,7-8H2.
What are the key properties of 6-(2,6-dichloro-4-nitrophenoxy)-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde?
6-(2,6-dichloro-4-nitrophenoxy)-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde has a molecular weight of 461.28 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dichloro-4-nitrophenoxy)-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde is sourced from PubChem (CID 175207480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).