5-bromo-2,7-dimethylquinoline;3-bromo-5-methylaniline;(E)-1-(3-bromo-5-methylphenyl)-4-ethoxybut-3-en-2-one;(E)-but-2-enoyl chloride;methane;2,5,7-trimethylquinoline;vanadium

C48H55Br3ClN3O3V — CID 157477271

IUPAC5-bromo-2,7-dimethylquinoline;3-bromo-5-methylaniline;(E)-1-(3-bromo-5-methylphenyl)-4-ethoxybut-3-en-2-one;(E)-but-2-enoyl chloride;methane;2,5,7-trimethylquinoline;vanadium
SMILESC.C/C=C/C(=O)Cl.CCO/C=C/C(=O)Cc1cc(C)cc(Br)c1.Cc1cc(Br)c2ccc(C)nc2c1.Cc1cc(C)c2ccc(C)nc2c1.Cc1cc(N)cc(Br)c1.[V]
InChIInChI=1S/C13H15BrO2.C12H13N.C11H10BrN.C7H8BrN.C4H5ClO.CH4.V/c1-3-16-5-4-13(15)9-11-6-10(2)7-12(14)8-11;1-8-6-9(2)11-5-4-10(3)13-12(11)7-8;1-7-5-10(12)9-4-3-8(2)13-11(9)6-7;1-5-2-6(8)4-7(9)3-5;1-2-3-4(5)6;;/h4-8H,3,9H2,1-2H3;4-7H,1-3H3;3-6H,1-2H3;2-4H,9H2,1H3;2-3H,1H3;1H4;/b5-4+;;;;3-2+;;
InChIKeyBVSZHEJECGPPTD-NLLNTASCSA-N
MW1048.09 g/mol
LogP14.49
Rot. Bonds6

About 5-bromo-2,7-dimethylquinoline;3-bromo-5-methylaniline;(E)-1-(3-bromo-5-methylphenyl)-4-ethoxybut-3-en-2-one;(E)-but-2-enoyl chloride;methane;2,5,7-trimethylquinoline;vanadium

5-bromo-2,7-dimethylquinoline;3-bromo-5-methylaniline;(E)-1-(3-bromo-5-methylphenyl)-4-ethoxybut-3-en-2-one;(E)-but-2-enoyl chloride;methane;2,5,7-trimethylquinoline;vanadium (PubChem CID 157477271) has the molecular formula C48H55Br3ClN3O3V and a molecular weight of 1048.09 g/mol. Its IUPAC name is 5-bromo-2,7-dimethylquinoline;3-bromo-5-methylaniline;(E)-1-(3-bromo-5-methylphenyl)-4-ethoxybut-3-en-2-one;(E)-but-2-enoyl chloride;methane;2,5,7-trimethylquinoline;vanadium.

Molecular Properties

Compound Name5-bromo-2,7-dimethylquinoline;3-bromo-5-methylaniline;(E)-1-(3-bromo-5-methylphenyl)-4-ethoxybut-3-en-2-one;(E)-but-2-enoyl chloride;methane;2,5,7-trimethylquinoline;vanadium
PubChem CID157477271
Molecular FormulaC48H55Br3ClN3O3V
Molecular Weight1048.09 g/mol
Exact Mass1044.09
IUPAC Name5-bromo-2,7-dimethylquinoline;3-bromo-5-methylaniline;(E)-1-(3-bromo-5-methylphenyl)-4-ethoxybut-3-en-2-one;(E)-but-2-enoyl chloride;methane;2,5,7-trimethylquinoline;vanadium
SMILESC.C/C=C/C(=O)Cl.CCO/C=C/C(=O)Cc1cc(C)cc(Br)c1.Cc1cc(Br)c2ccc(C)nc2c1.Cc1cc(C)c2ccc(C)nc2c1.Cc1cc(N)cc(Br)c1.[V]
InChIInChI=1S/C13H15BrO2.C12H13N.C11H10BrN.C7H8BrN.C4H5ClO.CH4.V/c1-3-16-5-4-13(15)9-11-6-10(2)7-12(14)8-11;1-8-6-9(2)11-5-4-10(3)13-12(11)7-8;1-7-5-10(12)9-4-3-8(2)13-11(9)6-7;1-5-2-6(8)4-7(9)3-5;1-2-3-4(5)6;;/h4-8H,3,9H2,1-2H3;4-7H,1-3H3;3-6H,1-2H3;2-4H,9H2,1H3;2-3H,1H3;1H4;/b5-4+;;;;3-2+;;
InChIKeyBVSZHEJECGPPTD-NLLNTASCSA-N
XLogP14.49
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001048.09
LogP ≤ 514.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

8-bromo-2,7-dimethyl-1H-quinolin-4-one;bis(8-bromo-2,4,7-trimethylquinoline)
CID 157497175
Aniline;6-anilino-15-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one;6-bromo-15-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one
CID 158868187
2-Bromobenzaldehyde;5-bromobenzo[c]acridine;4-bromonaphthalen-1-amine;5-(10-naphthalen-1-ylanthracen-9-yl)benzo[c]acridine;4,4,5,5-tetramethyl-2-(10-naphthalen-1-ylanthracen-9-yl)-1,3,2-dioxaborolane
CID 158952299
2-[4-(2-aminophenyl)-2,5-dimethylphenyl]-5-bromoaniline;N-[2-[4-(2-benzamido-4-bromophenyl)-2,5-dimethylphenyl]phenyl]benzamide;benzoyl chloride;3-bromo-7,14-dimethyl-6,13-diphenylquinolino[4,3-j]phenanthridine
CID 160684435

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,7-dimethylquinoline;3-bromo-5-methylaniline;(E)-1-(3-bromo-5-methylphenyl)-4-ethoxybut-3-en-2-one;(E)-but-2-enoyl chloride;methane;2,5,7-trimethylquinoline;vanadium?
The IUPAC name of 5-bromo-2,7-dimethylquinoline;3-bromo-5-methylaniline;(E)-1-(3-bromo-5-methylphenyl)-4-ethoxybut-3-en-2-one;(E)-but-2-enoyl chloride;methane;2,5,7-trimethylquinoline;vanadium (CID 157477271) is 5-bromo-2,7-dimethylquinoline;3-bromo-5-methylaniline;(E)-1-(3-bromo-5-methylphenyl)-4-ethoxybut-3-en-2-one;(E)-but-2-enoyl chloride;methane;2,5,7-trimethylquinoline;vanadium.
What is the SMILES notation for 5-bromo-2,7-dimethylquinoline;3-bromo-5-methylaniline;(E)-1-(3-bromo-5-methylphenyl)-4-ethoxybut-3-en-2-one;(E)-but-2-enoyl chloride;methane;2,5,7-trimethylquinoline;vanadium?
The canonical SMILES for 5-bromo-2,7-dimethylquinoline;3-bromo-5-methylaniline;(E)-1-(3-bromo-5-methylphenyl)-4-ethoxybut-3-en-2-one;(E)-but-2-enoyl chloride;methane;2,5,7-trimethylquinoline;vanadium is C.C/C=C/C(=O)Cl.CCO/C=C/C(=O)Cc1cc(C)cc(Br)c1.Cc1cc(Br)c2ccc(C)nc2c1.Cc1cc(C)c2ccc(C)nc2c1.Cc1cc(N)cc(Br)c1.[V].
What is the InChIKey of 5-bromo-2,7-dimethylquinoline;3-bromo-5-methylaniline;(E)-1-(3-bromo-5-methylphenyl)-4-ethoxybut-3-en-2-one;(E)-but-2-enoyl chloride;methane;2,5,7-trimethylquinoline;vanadium?
The InChIKey is BVSZHEJECGPPTD-NLLNTASCSA-N. The full InChI is InChI=1S/C13H15BrO2.C12H13N.C11H10BrN.C7H8BrN.C4H5ClO.CH4.V/c1-3-16-5-4-13(15)9-11-6-10(2)7-12(14)8-11;1-8-6-9(2)11-5-4-10(3)13-12(11)7-8;1-7-5-10(12)9-4-3-8(2)13-11(9)6-7;1-5-2-6(8)4-7(9)3-5;1-2-3-4(5)6;;/h4-8H,3,9H2,1-2H3;4-7H,1-3H3;3-6H,1-2H3;2-4H,9H2,1H3;2-3H,1H3;1H4;/b5-4+;;;;3-2+;;.
What are the key properties of 5-bromo-2,7-dimethylquinoline;3-bromo-5-methylaniline;(E)-1-(3-bromo-5-methylphenyl)-4-ethoxybut-3-en-2-one;(E)-but-2-enoyl chloride;methane;2,5,7-trimethylquinoline;vanadium?
5-bromo-2,7-dimethylquinoline;3-bromo-5-methylaniline;(E)-1-(3-bromo-5-methylphenyl)-4-ethoxybut-3-en-2-one;(E)-but-2-enoyl chloride;methane;2,5,7-trimethylquinoline;vanadium has a molecular weight of 1048.09 g/mol, XLogP of 14.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,7-dimethylquinoline;3-bromo-5-methylaniline;(E)-1-(3-bromo-5-methylphenyl)-4-ethoxybut-3-en-2-one;(E)-but-2-enoyl chloride;methane;2,5,7-trimethylquinoline;vanadium is sourced from PubChem (CID 157477271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).