(4-bromophenyl)methyl 2,5-dihydroxybenzoate;1-ethynyl-4-(2-phenylethynyl)benzene;methane;[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]methyl 2,5-dihydroxybenzoate

C61H45BrO8 — CID 159192441

IUPAC(4-bromophenyl)methyl 2,5-dihydroxybenzoate;1-ethynyl-4-(2-phenylethynyl)benzene;methane;[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]methyl 2,5-dihydroxybenzoate
SMILESC.C#Cc1ccc(C#Cc2ccccc2)cc1.O=C(OCc1ccc(Br)cc1)c1cc(O)ccc1O.O=C(OCc1ccc(C#Cc2ccc(C#Cc3ccccc3)cc2)cc1)c1cc(O)ccc1O
InChIInChI=1S/C30H20O4.C16H10.C14H11BrO4.CH4/c31-27-18-19-29(32)28(20-27)30(33)34-21-26-16-14-25(15-17-26)13-12-24-10-8-23(9-11-24)7-6-22-4-2-1-3-5-22;1-2-14-8-10-16(11-9-14)13-12-15-6-4-3-5-7-15;15-10-3-1-9(2-4-10)8-19-14(18)12-7-11(16)5-6-13(12)17;/h1-5,8-11,14-20,31-32H,21H2;1,3-11H;1-7,16-17H,8H2;1H4
InChIKeyKOGIDVVNFQFQOF-UHFFFAOYSA-N
MW985.93 g/mol
LogP12.18
Rot. Bonds6

About (4-bromophenyl)methyl 2,5-dihydroxybenzoate;1-ethynyl-4-(2-phenylethynyl)benzene;methane;[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]methyl 2,5-dihydroxybenzoate

(4-bromophenyl)methyl 2,5-dihydroxybenzoate;1-ethynyl-4-(2-phenylethynyl)benzene;methane;[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]methyl 2,5-dihydroxybenzoate (PubChem CID 159192441) has the molecular formula C61H45BrO8 and a molecular weight of 985.93 g/mol. Its IUPAC name is (4-bromophenyl)methyl 2,5-dihydroxybenzoate;1-ethynyl-4-(2-phenylethynyl)benzene;methane;[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]methyl 2,5-dihydroxybenzoate.

Molecular Properties

Compound Name(4-bromophenyl)methyl 2,5-dihydroxybenzoate;1-ethynyl-4-(2-phenylethynyl)benzene;methane;[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]methyl 2,5-dihydroxybenzoate
PubChem CID159192441
Molecular FormulaC61H45BrO8
Molecular Weight985.93 g/mol
Exact Mass984.23
IUPAC Name(4-bromophenyl)methyl 2,5-dihydroxybenzoate;1-ethynyl-4-(2-phenylethynyl)benzene;methane;[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]methyl 2,5-dihydroxybenzoate
SMILESC.C#Cc1ccc(C#Cc2ccccc2)cc1.O=C(OCc1ccc(Br)cc1)c1cc(O)ccc1O.O=C(OCc1ccc(C#Cc2ccc(C#Cc3ccccc3)cc2)cc1)c1cc(O)ccc1O
InChIInChI=1S/C30H20O4.C16H10.C14H11BrO4.CH4/c31-27-18-19-29(32)28(20-27)30(33)34-21-26-16-14-25(15-17-26)13-12-24-10-8-23(9-11-24)7-6-22-4-2-1-3-5-22;1-2-14-8-10-16(11-9-14)13-12-15-6-4-3-5-7-15;15-10-3-1-9(2-4-10)8-19-14(18)12-7-11(16)5-6-13(12)17;/h1-5,8-11,14-20,31-32H,21H2;1,3-11H;1-7,16-17H,8H2;1H4
InChIKeyKOGIDVVNFQFQOF-UHFFFAOYSA-N
XLogP12.18
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500985.93
LogP ≤ 512.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl 2,5-dihydroxybenzoate;1-ethynyl-4-(2-phenylethynyl)benzene;methane;[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]methyl 2,5-dihydroxybenzoate?
The IUPAC name of (4-bromophenyl)methyl 2,5-dihydroxybenzoate;1-ethynyl-4-(2-phenylethynyl)benzene;methane;[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]methyl 2,5-dihydroxybenzoate (CID 159192441) is (4-bromophenyl)methyl 2,5-dihydroxybenzoate;1-ethynyl-4-(2-phenylethynyl)benzene;methane;[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]methyl 2,5-dihydroxybenzoate.
What is the SMILES notation for (4-bromophenyl)methyl 2,5-dihydroxybenzoate;1-ethynyl-4-(2-phenylethynyl)benzene;methane;[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]methyl 2,5-dihydroxybenzoate?
The canonical SMILES for (4-bromophenyl)methyl 2,5-dihydroxybenzoate;1-ethynyl-4-(2-phenylethynyl)benzene;methane;[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]methyl 2,5-dihydroxybenzoate is C.C#Cc1ccc(C#Cc2ccccc2)cc1.O=C(OCc1ccc(Br)cc1)c1cc(O)ccc1O.O=C(OCc1ccc(C#Cc2ccc(C#Cc3ccccc3)cc2)cc1)c1cc(O)ccc1O.
What is the InChIKey of (4-bromophenyl)methyl 2,5-dihydroxybenzoate;1-ethynyl-4-(2-phenylethynyl)benzene;methane;[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]methyl 2,5-dihydroxybenzoate?
The InChIKey is KOGIDVVNFQFQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20O4.C16H10.C14H11BrO4.CH4/c31-27-18-19-29(32)28(20-27)30(33)34-21-26-16-14-25(15-17-26)13-12-24-10-8-23(9-11-24)7-6-22-4-2-1-3-5-22;1-2-14-8-10-16(11-9-14)13-12-15-6-4-3-5-7-15;15-10-3-1-9(2-4-10)8-19-14(18)12-7-11(16)5-6-13(12)17;/h1-5,8-11,14-20,31-32H,21H2;1,3-11H;1-7,16-17H,8H2;1H4.
What are the key properties of (4-bromophenyl)methyl 2,5-dihydroxybenzoate;1-ethynyl-4-(2-phenylethynyl)benzene;methane;[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]methyl 2,5-dihydroxybenzoate?
(4-bromophenyl)methyl 2,5-dihydroxybenzoate;1-ethynyl-4-(2-phenylethynyl)benzene;methane;[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]methyl 2,5-dihydroxybenzoate has a molecular weight of 985.93 g/mol, XLogP of 12.18, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl 2,5-dihydroxybenzoate;1-ethynyl-4-(2-phenylethynyl)benzene;methane;[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]methyl 2,5-dihydroxybenzoate is sourced from PubChem (CID 159192441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).