1-bromo-4-butylbenzene;4-(4-butylphenyl)benzoic acid;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(4-butylphenyl)benzoate

C53H60BBrO8 — CID 159536627

IUPAC1-bromo-4-butylbenzene;4-(4-butylphenyl)benzoic acid;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(4-butylphenyl)benzoate
SMILESCCCCc1ccc(-c2ccc(C(=O)O)cc2)cc1.CCCCc1ccc(-c2ccc(C(=O)OC)cc2)cc1.CCCCc1ccc(Br)cc1.COC(=O)c1ccc(B(O)O)cc1
InChIInChI=1S/C18H20O2.C17H18O2.C10H13Br.C8H9BO4/c1-3-4-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)18(19)20-2;1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(12-10-15)17(18)19;1-2-3-4-9-5-7-10(11)8-6-9;1-13-8(10)6-2-4-7(5-3-6)9(11)12/h6-13H,3-5H2,1-2H3;5-12H,2-4H2,1H3,(H,18,19);5-8H,2-4H2,1H3;2-5,11-12H,1H3
InChIKeyMDRFDGAXAQKBSE-UHFFFAOYSA-N
MW915.77 g/mol
LogP11.82
Rot. Bonds15

About 1-bromo-4-butylbenzene;4-(4-butylphenyl)benzoic acid;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(4-butylphenyl)benzoate

1-bromo-4-butylbenzene;4-(4-butylphenyl)benzoic acid;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(4-butylphenyl)benzoate (PubChem CID 159536627) has the molecular formula C53H60BBrO8 and a molecular weight of 915.77 g/mol. Its IUPAC name is 1-bromo-4-butylbenzene;4-(4-butylphenyl)benzoic acid;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(4-butylphenyl)benzoate.

Molecular Properties

Compound Name1-bromo-4-butylbenzene;4-(4-butylphenyl)benzoic acid;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(4-butylphenyl)benzoate
PubChem CID159536627
Molecular FormulaC53H60BBrO8
Molecular Weight915.77 g/mol
Exact Mass914.36
IUPAC Name1-bromo-4-butylbenzene;4-(4-butylphenyl)benzoic acid;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(4-butylphenyl)benzoate
SMILESCCCCc1ccc(-c2ccc(C(=O)O)cc2)cc1.CCCCc1ccc(-c2ccc(C(=O)OC)cc2)cc1.CCCCc1ccc(Br)cc1.COC(=O)c1ccc(B(O)O)cc1
InChIInChI=1S/C18H20O2.C17H18O2.C10H13Br.C8H9BO4/c1-3-4-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)18(19)20-2;1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(12-10-15)17(18)19;1-2-3-4-9-5-7-10(11)8-6-9;1-13-8(10)6-2-4-7(5-3-6)9(11)12/h6-13H,3-5H2,1-2H3;5-12H,2-4H2,1H3,(H,18,19);5-8H,2-4H2,1H3;2-5,11-12H,1H3
InChIKeyMDRFDGAXAQKBSE-UHFFFAOYSA-N
XLogP11.82
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.77
LogP ≤ 511.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(4-butylphenyl)benzoic acid;ethane
CID 144633228
CID 69445910
CID 69445910
methyl 4-[4-(4-propylphenyl)phenyl]benzoate
CID 142331537
4-(4-dodecylphenyl)benzoic acid
CID 3092136
4-butylbenzoic acid;zinc
CID 175174767
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
methyl 6-bromonaphthalene-2-carboxylate;methyl 6-[4-(2-phenylethyl)phenyl]naphthalene-2-carboxylate;[4-[(E)-2-phenylethenyl]phenyl]boronic acid
CID 158373284
methyl 4-[bis(4-methoxycarbonylphenyl)-(4-tetradecylphenyl)methyl]benzoate
CID 71499740
methyl 4-(4-pentylphenoxy)benzoate
CID 142415116
methyl 4-[3-(4-hexylphenyl)-3-oxopropanoyl]benzoate
CID 58428312
pentyl 4-(4-butylphenyl)benzoate
CID 70501993
4-bromo-1-[2-(4-butylphenyl)ethynyl]-2-ethylbenzene;1-[2-(4-butylphenyl)ethynyl]-4-[4-(4-butylphenyl)phenyl]-2-ethylbenzene;[4-(4-butylphenyl)phenyl]boronic acid;methanethiol
CID 161067664

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-butylbenzene;4-(4-butylphenyl)benzoic acid;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(4-butylphenyl)benzoate?
The IUPAC name of 1-bromo-4-butylbenzene;4-(4-butylphenyl)benzoic acid;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(4-butylphenyl)benzoate (CID 159536627) is 1-bromo-4-butylbenzene;4-(4-butylphenyl)benzoic acid;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(4-butylphenyl)benzoate.
What is the SMILES notation for 1-bromo-4-butylbenzene;4-(4-butylphenyl)benzoic acid;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(4-butylphenyl)benzoate?
The canonical SMILES for 1-bromo-4-butylbenzene;4-(4-butylphenyl)benzoic acid;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(4-butylphenyl)benzoate is CCCCc1ccc(-c2ccc(C(=O)O)cc2)cc1.CCCCc1ccc(-c2ccc(C(=O)OC)cc2)cc1.CCCCc1ccc(Br)cc1.COC(=O)c1ccc(B(O)O)cc1.
What is the InChIKey of 1-bromo-4-butylbenzene;4-(4-butylphenyl)benzoic acid;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(4-butylphenyl)benzoate?
The InChIKey is MDRFDGAXAQKBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2.C17H18O2.C10H13Br.C8H9BO4/c1-3-4-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)18(19)20-2;1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(12-10-15)17(18)19;1-2-3-4-9-5-7-10(11)8-6-9;1-13-8(10)6-2-4-7(5-3-6)9(11)12/h6-13H,3-5H2,1-2H3;5-12H,2-4H2,1H3,(H,18,19);5-8H,2-4H2,1H3;2-5,11-12H,1H3.
What are the key properties of 1-bromo-4-butylbenzene;4-(4-butylphenyl)benzoic acid;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(4-butylphenyl)benzoate?
1-bromo-4-butylbenzene;4-(4-butylphenyl)benzoic acid;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(4-butylphenyl)benzoate has a molecular weight of 915.77 g/mol, XLogP of 11.82, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-butylbenzene;4-(4-butylphenyl)benzoic acid;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(4-butylphenyl)benzoate is sourced from PubChem (CID 159536627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).