4-[4-[2,4-dichloro-5-(trideuteriomethoxy)anilino]-6-methoxyquinolin-7-yl]furan-2-carbaldehyde

C22H16Cl2N2O4 — CID 141358842

IUPAC4-[4-[2,4-dichloro-5-(trideuteriomethoxy)anilino]-6-methoxyquinolin-7-yl]furan-2-carbaldehyde
SMILES[2H]C([2H])([2H])Oc1cc(Nc2ccnc3cc(-c4coc(C=O)c4)c(OC)cc23)c(Cl)cc1Cl
InChIInChI=1S/C22H16Cl2N2O4/c1-28-21-7-15-18(26-20-9-22(29-2)17(24)8-16(20)23)3-4-25-19(15)6-14(21)12-5-13(10-27)30-11-12/h3-11H,1-2H3,(H,25,26)/i2D3
InChIKeyVUMYZNDKCRSYLD-BMSJAHLVSA-N
MW446.30 g/mol
LogP6.37
Rot. Bonds7

About 4-[4-[2,4-dichloro-5-(trideuteriomethoxy)anilino]-6-methoxyquinolin-7-yl]furan-2-carbaldehyde

4-[4-[2,4-dichloro-5-(trideuteriomethoxy)anilino]-6-methoxyquinolin-7-yl]furan-2-carbaldehyde (PubChem CID 141358842) has the molecular formula C22H16Cl2N2O4 and a molecular weight of 446.30 g/mol. Its IUPAC name is 4-[4-[2,4-dichloro-5-(trideuteriomethoxy)anilino]-6-methoxyquinolin-7-yl]furan-2-carbaldehyde.

Molecular Properties

Compound Name4-[4-[2,4-dichloro-5-(trideuteriomethoxy)anilino]-6-methoxyquinolin-7-yl]furan-2-carbaldehyde
PubChem CID141358842
Molecular FormulaC22H16Cl2N2O4
Molecular Weight446.30 g/mol
Exact Mass445.07
IUPAC Name4-[4-[2,4-dichloro-5-(trideuteriomethoxy)anilino]-6-methoxyquinolin-7-yl]furan-2-carbaldehyde
SMILES[2H]C([2H])([2H])Oc1cc(Nc2ccnc3cc(-c4coc(C=O)c4)c(OC)cc23)c(Cl)cc1Cl
InChIInChI=1S/C22H16Cl2N2O4/c1-28-21-7-15-18(26-20-9-22(29-2)17(24)8-16(20)23)3-4-25-19(15)6-14(21)12-5-13(10-27)30-11-12/h3-11H,1-2H3,(H,25,26)/i2D3
InChIKeyVUMYZNDKCRSYLD-BMSJAHLVSA-N
XLogP6.37
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.30
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-2,5-dimethoxyphenyl)-6,7-dimethoxyquinolin-4-amine
CID 53264749
N-(2,4-dichloro-5-methoxyphenyl)-7-[4-(1-methoxyethoxy)phenyl]quinolin-4-amine
CID 68555862
4-(2,4-dichloro-5-methoxyanilino)-7-[5-(diethylaminomethyl)furan-3-yl]-6-methoxyquinoline-3-carbonitrile
CID 11713407
4-(2,4-dichloro-5-methoxyanilino)-7-(2-formyl-3-methylimidazol-4-yl)-6-methoxyquinoline-3-carbonitrile
CID 23437849
4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[5-(morpholin-4-ylmethyl)furan-3-yl]quinoline-3-carbonitrile
CID 11541124
4-(2,4-dichloro-5-methoxyanilino)-7-(5-formyl-1-methylpyrrol-2-yl)quinoline-5-carbonitrile
CID 87801533
N-(3-chloro-4-fluorophenyl)-6,7-dimethoxyquinolin-4-amine
CID 24999709
4-(2,4-dichloro-5-methoxyanilino)-7-(furan-2-yl)quinoline-3-carbonitrile
CID 68913966
6,7-dimethoxy-N-methylquinolin-4-amine
CID 62190466
1-[2-[(6,7-dimethoxyquinolin-4-yl)amino]phenyl]ethanone
CID 53264744
N-(4-chloro-3-methoxyphenyl)-6-propan-2-ylsulfonylquinolin-4-amine
CID 54674139
4-(2,4-dichloro-5-methoxyanilino)-7-phenylquinoline-3-carbonitrile
CID 141040646

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2,4-dichloro-5-(trideuteriomethoxy)anilino]-6-methoxyquinolin-7-yl]furan-2-carbaldehyde?
The IUPAC name of 4-[4-[2,4-dichloro-5-(trideuteriomethoxy)anilino]-6-methoxyquinolin-7-yl]furan-2-carbaldehyde (CID 141358842) is 4-[4-[2,4-dichloro-5-(trideuteriomethoxy)anilino]-6-methoxyquinolin-7-yl]furan-2-carbaldehyde.
What is the SMILES notation for 4-[4-[2,4-dichloro-5-(trideuteriomethoxy)anilino]-6-methoxyquinolin-7-yl]furan-2-carbaldehyde?
The canonical SMILES for 4-[4-[2,4-dichloro-5-(trideuteriomethoxy)anilino]-6-methoxyquinolin-7-yl]furan-2-carbaldehyde is [2H]C([2H])([2H])Oc1cc(Nc2ccnc3cc(-c4coc(C=O)c4)c(OC)cc23)c(Cl)cc1Cl.
What is the InChIKey of 4-[4-[2,4-dichloro-5-(trideuteriomethoxy)anilino]-6-methoxyquinolin-7-yl]furan-2-carbaldehyde?
The InChIKey is VUMYZNDKCRSYLD-BMSJAHLVSA-N. The full InChI is InChI=1S/C22H16Cl2N2O4/c1-28-21-7-15-18(26-20-9-22(29-2)17(24)8-16(20)23)3-4-25-19(15)6-14(21)12-5-13(10-27)30-11-12/h3-11H,1-2H3,(H,25,26)/i2D3.
What are the key properties of 4-[4-[2,4-dichloro-5-(trideuteriomethoxy)anilino]-6-methoxyquinolin-7-yl]furan-2-carbaldehyde?
4-[4-[2,4-dichloro-5-(trideuteriomethoxy)anilino]-6-methoxyquinolin-7-yl]furan-2-carbaldehyde has a molecular weight of 446.30 g/mol, XLogP of 6.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2,4-dichloro-5-(trideuteriomethoxy)anilino]-6-methoxyquinolin-7-yl]furan-2-carbaldehyde is sourced from PubChem (CID 141358842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).