lithium;1-bromo-4-ethenylbenzene;(3S)-3-cyclopropyl-3-[3-hydroxy-4-(hydroxymethyl)phenyl]propanoic acid;methyl (3S)-3-[2-(4-bromophenyl)-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropylpropanoate;perchlorate

C43H46Br2ClLiO11 — CID 157236634

IUPAClithium;1-bromo-4-ethenylbenzene;(3S)-3-cyclopropyl-3-[3-hydroxy-4-(hydroxymethyl)phenyl]propanoic acid;methyl (3S)-3-[2-(4-bromophenyl)-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropylpropanoate;perchlorate
SMILESC=Cc1ccc(Br)cc1.COC(=O)C[C@H](c1ccc2c(c1)OC(c1ccc(Br)cc1)CC2)C1CC1.O=C(O)C[C@H](c1ccc(CO)c(O)c1)C1CC1.[Li+].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C22H23BrO3.C13H16O4.C8H7Br.ClHO4.Li/c1-25-22(24)13-19(14-2-3-14)17-5-4-16-8-11-20(26-21(16)12-17)15-6-9-18(23)10-7-15;14-7-10-4-3-9(5-12(10)15)11(6-13(16)17)8-1-2-8;1-2-7-3-5-8(9)6-4-7;2-1(3,4)5;/h4-7,9-10,12,14,19-20H,2-3,8,11,13H2,1H3;3-5,8,11,14-15H,1-2,6-7H2,(H,16,17);2-6H,1H2;(H,2,3,4,5);/q;;;;+1/p-1/t19-,20?;11-;;;/m00.../s1
InChIKeyAUSFAJIGPIDQBJ-MNRMSEFDSA-M
MW941.03 g/mol
LogP2.77
Rot. Bonds11

About lithium;1-bromo-4-ethenylbenzene;(3S)-3-cyclopropyl-3-[3-hydroxy-4-(hydroxymethyl)phenyl]propanoic acid;methyl (3S)-3-[2-(4-bromophenyl)-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropylpropanoate;perchlorate

lithium;1-bromo-4-ethenylbenzene;(3S)-3-cyclopropyl-3-[3-hydroxy-4-(hydroxymethyl)phenyl]propanoic acid;methyl (3S)-3-[2-(4-bromophenyl)-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropylpropanoate;perchlorate (PubChem CID 157236634) has the molecular formula C43H46Br2ClLiO11 and a molecular weight of 941.03 g/mol. Its IUPAC name is lithium;1-bromo-4-ethenylbenzene;(3S)-3-cyclopropyl-3-[3-hydroxy-4-(hydroxymethyl)phenyl]propanoic acid;methyl (3S)-3-[2-(4-bromophenyl)-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropylpropanoate;perchlorate.

Molecular Properties

Compound Namelithium;1-bromo-4-ethenylbenzene;(3S)-3-cyclopropyl-3-[3-hydroxy-4-(hydroxymethyl)phenyl]propanoic acid;methyl (3S)-3-[2-(4-bromophenyl)-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropylpropanoate;perchlorate
PubChem CID157236634
Molecular FormulaC43H46Br2ClLiO11
Molecular Weight941.03 g/mol
Exact Mass938.13
IUPAC Namelithium;1-bromo-4-ethenylbenzene;(3S)-3-cyclopropyl-3-[3-hydroxy-4-(hydroxymethyl)phenyl]propanoic acid;methyl (3S)-3-[2-(4-bromophenyl)-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropylpropanoate;perchlorate
SMILESC=Cc1ccc(Br)cc1.COC(=O)C[C@H](c1ccc2c(c1)OC(c1ccc(Br)cc1)CC2)C1CC1.O=C(O)C[C@H](c1ccc(CO)c(O)c1)C1CC1.[Li+].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C22H23BrO3.C13H16O4.C8H7Br.ClHO4.Li/c1-25-22(24)13-19(14-2-3-14)17-5-4-16-8-11-20(26-21(16)12-17)15-6-9-18(23)10-7-15;14-7-10-4-3-9(5-12(10)15)11(6-13(16)17)8-1-2-8;1-2-7-3-5-8(9)6-4-7;2-1(3,4)5;/h4-7,9-10,12,14,19-20H,2-3,8,11,13H2,1H3;3-5,8,11,14-15H,1-2,6-7H2,(H,16,17);2-6H,1H2;(H,2,3,4,5);/q;;;;+1/p-1/t19-,20?;11-;;;/m00.../s1
InChIKeyAUSFAJIGPIDQBJ-MNRMSEFDSA-M
XLogP2.77
TPSA205.53 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500941.03
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze lithium;1-bromo-4-ethenylbenzene;(3S)-3-cyclopropyl-3-[3-hydroxy-4-(hydroxymethyl)phenyl]propanoic acid;methyl (3S)-3-[2-(4-bromophenyl)-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropylpropanoate;perchlorate with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;1-bromo-4-ethenylbenzene;(3S)-3-cyclopropyl-3-[3-hydroxy-4-(hydroxymethyl)phenyl]propanoic acid;methyl (3S)-3-[2-(4-bromophenyl)-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropylpropanoate;perchlorate?
The IUPAC name of lithium;1-bromo-4-ethenylbenzene;(3S)-3-cyclopropyl-3-[3-hydroxy-4-(hydroxymethyl)phenyl]propanoic acid;methyl (3S)-3-[2-(4-bromophenyl)-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropylpropanoate;perchlorate (CID 157236634) is lithium;1-bromo-4-ethenylbenzene;(3S)-3-cyclopropyl-3-[3-hydroxy-4-(hydroxymethyl)phenyl]propanoic acid;methyl (3S)-3-[2-(4-bromophenyl)-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropylpropanoate;perchlorate.
What is the SMILES notation for lithium;1-bromo-4-ethenylbenzene;(3S)-3-cyclopropyl-3-[3-hydroxy-4-(hydroxymethyl)phenyl]propanoic acid;methyl (3S)-3-[2-(4-bromophenyl)-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropylpropanoate;perchlorate?
The canonical SMILES for lithium;1-bromo-4-ethenylbenzene;(3S)-3-cyclopropyl-3-[3-hydroxy-4-(hydroxymethyl)phenyl]propanoic acid;methyl (3S)-3-[2-(4-bromophenyl)-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropylpropanoate;perchlorate is C=Cc1ccc(Br)cc1.COC(=O)C[C@H](c1ccc2c(c1)OC(c1ccc(Br)cc1)CC2)C1CC1.O=C(O)C[C@H](c1ccc(CO)c(O)c1)C1CC1.[Li+].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of lithium;1-bromo-4-ethenylbenzene;(3S)-3-cyclopropyl-3-[3-hydroxy-4-(hydroxymethyl)phenyl]propanoic acid;methyl (3S)-3-[2-(4-bromophenyl)-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropylpropanoate;perchlorate?
The InChIKey is AUSFAJIGPIDQBJ-MNRMSEFDSA-M. The full InChI is InChI=1S/C22H23BrO3.C13H16O4.C8H7Br.ClHO4.Li/c1-25-22(24)13-19(14-2-3-14)17-5-4-16-8-11-20(26-21(16)12-17)15-6-9-18(23)10-7-15;14-7-10-4-3-9(5-12(10)15)11(6-13(16)17)8-1-2-8;1-2-7-3-5-8(9)6-4-7;2-1(3,4)5;/h4-7,9-10,12,14,19-20H,2-3,8,11,13H2,1H3;3-5,8,11,14-15H,1-2,6-7H2,(H,16,17);2-6H,1H2;(H,2,3,4,5);/q;;;;+1/p-1/t19-,20?;11-;;;/m00.../s1.
What are the key properties of lithium;1-bromo-4-ethenylbenzene;(3S)-3-cyclopropyl-3-[3-hydroxy-4-(hydroxymethyl)phenyl]propanoic acid;methyl (3S)-3-[2-(4-bromophenyl)-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropylpropanoate;perchlorate?
lithium;1-bromo-4-ethenylbenzene;(3S)-3-cyclopropyl-3-[3-hydroxy-4-(hydroxymethyl)phenyl]propanoic acid;methyl (3S)-3-[2-(4-bromophenyl)-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropylpropanoate;perchlorate has a molecular weight of 941.03 g/mol, XLogP of 2.77, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;1-bromo-4-ethenylbenzene;(3S)-3-cyclopropyl-3-[3-hydroxy-4-(hydroxymethyl)phenyl]propanoic acid;methyl (3S)-3-[2-(4-bromophenyl)-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropylpropanoate;perchlorate is sourced from PubChem (CID 157236634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).