(5-bromoquinolin-8-yl) (4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate

C29H21BrN4O4 — CID 19162918

IUPAC(5-bromoquinolin-8-yl) (4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)Oc2ccc(Br)c3cccnc23)oc2c1/C(=N/NC(=O)c1ccc3ccccc3n1)CCC2
InChIInChI=1S/C29H21BrN4O4/c1-16-25-21(33-34-28(35)22-13-11-17-6-2-3-8-20(17)32-22)9-4-10-23(25)37-27(16)29(36)38-24-14-12-19(30)18-7-5-15-31-26(18)24/h2-3,5-8,11-15H,4,9-10H2,1H3,(H,34,35)/b33-21+
InChIKeyVSMMUUCXYMTYBC-QNKGDIEWSA-N
MW569.42 g/mol
LogP6.14
Rot. Bonds4

About (5-bromoquinolin-8-yl) (4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate

(5-bromoquinolin-8-yl) (4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate (PubChem CID 19162918) has the molecular formula C29H21BrN4O4 and a molecular weight of 569.42 g/mol. Its IUPAC name is (5-bromoquinolin-8-yl) (4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(5-bromoquinolin-8-yl) (4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate
PubChem CID19162918
Molecular FormulaC29H21BrN4O4
Molecular Weight569.42 g/mol
Exact Mass568.07
IUPAC Name(5-bromoquinolin-8-yl) (4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)Oc2ccc(Br)c3cccnc23)oc2c1/C(=N/NC(=O)c1ccc3ccccc3n1)CCC2
InChIInChI=1S/C29H21BrN4O4/c1-16-25-21(33-34-28(35)22-13-11-17-6-2-3-8-20(17)32-22)9-4-10-23(25)37-27(16)29(36)38-24-14-12-19(30)18-7-5-15-31-26(18)24/h2-3,5-8,11-15H,4,9-10H2,1H3,(H,34,35)/b33-21+
InChIKeyVSMMUUCXYMTYBC-QNKGDIEWSA-N
XLogP6.14
TPSA106.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.42
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(5-bromoquinolin-8-yl) (4E)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19158219
(4-ethylphenyl) (4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19162930
(3,5-dimethylphenyl) (4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19162800
(2-methylquinolin-8-yl) (4E)-3-methyl-4-(pyridine-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19158713
quinolin-8-yl (4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19156864
(5-bromoquinolin-8-yl) (4E)-3-methyl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19161745
N-[(E)-[2-[(2-methoxy-5-methylphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]quinoline-2-carboxamide
CID 19162804
methyl 4-[[(4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
CID 19162878
N-[(E)-[3-methyl-2-[(5-methyl-2-pyridinyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]quinoline-2-carboxamide
CID 19162923
N-[(E)-[2-[(2,4-dimethoxyphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]quinoline-2-carboxamide
CID 19162843
(2-methylquinolin-8-yl) (4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19158881
(2-methylquinolin-8-yl) (4E)-4-[(3-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19160559

Frequently Asked Questions

What is the IUPAC name of (5-bromoquinolin-8-yl) (4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The IUPAC name of (5-bromoquinolin-8-yl) (4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate (CID 19162918) is (5-bromoquinolin-8-yl) (4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate.
What is the SMILES notation for (5-bromoquinolin-8-yl) (4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The canonical SMILES for (5-bromoquinolin-8-yl) (4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate is Cc1c(C(=O)Oc2ccc(Br)c3cccnc23)oc2c1/C(=N/NC(=O)c1ccc3ccccc3n1)CCC2.
What is the InChIKey of (5-bromoquinolin-8-yl) (4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The InChIKey is VSMMUUCXYMTYBC-QNKGDIEWSA-N. The full InChI is InChI=1S/C29H21BrN4O4/c1-16-25-21(33-34-28(35)22-13-11-17-6-2-3-8-20(17)32-22)9-4-10-23(25)37-27(16)29(36)38-24-14-12-19(30)18-7-5-15-31-26(18)24/h2-3,5-8,11-15H,4,9-10H2,1H3,(H,34,35)/b33-21+.
What are the key properties of (5-bromoquinolin-8-yl) (4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
(5-bromoquinolin-8-yl) (4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate has a molecular weight of 569.42 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromoquinolin-8-yl) (4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19162918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).