1-[3-bromo-5-[2-(4-methoxyphenyl)ethynyl]phenyl]-2-(3,5-dimethoxyphenyl)ethane-1,2-dione

C25H19BrO5 — CID 172869676

IUPAC1-[3-bromo-5-[2-(4-methoxyphenyl)ethynyl]phenyl]-2-(3,5-dimethoxyphenyl)ethane-1,2-dione
SMILESCOc1ccc(C#Cc2cc(Br)cc(C(=O)C(=O)c3cc(OC)cc(OC)c3)c2)cc1
InChIInChI=1S/C25H19BrO5/c1-29-21-8-6-16(7-9-21)4-5-17-10-18(12-20(26)11-17)24(27)25(28)19-13-22(30-2)15-23(14-19)31-3/h6-15H,1-3H3
InChIKeyCRBNPZFCNOTUID-UHFFFAOYSA-N
MW479.33 g/mol
LogP4.94
Rot. Bonds6

About 1-[3-bromo-5-[2-(4-methoxyphenyl)ethynyl]phenyl]-2-(3,5-dimethoxyphenyl)ethane-1,2-dione

1-[3-bromo-5-[2-(4-methoxyphenyl)ethynyl]phenyl]-2-(3,5-dimethoxyphenyl)ethane-1,2-dione (PubChem CID 172869676) has the molecular formula C25H19BrO5 and a molecular weight of 479.33 g/mol. Its IUPAC name is 1-[3-bromo-5-[2-(4-methoxyphenyl)ethynyl]phenyl]-2-(3,5-dimethoxyphenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[3-bromo-5-[2-(4-methoxyphenyl)ethynyl]phenyl]-2-(3,5-dimethoxyphenyl)ethane-1,2-dione
PubChem CID172869676
Molecular FormulaC25H19BrO5
Molecular Weight479.33 g/mol
Exact Mass478.04
IUPAC Name1-[3-bromo-5-[2-(4-methoxyphenyl)ethynyl]phenyl]-2-(3,5-dimethoxyphenyl)ethane-1,2-dione
SMILESCOc1ccc(C#Cc2cc(Br)cc(C(=O)C(=O)c3cc(OC)cc(OC)c3)c2)cc1
InChIInChI=1S/C25H19BrO5/c1-29-21-8-6-16(7-9-21)4-5-17-10-18(12-20(26)11-17)24(27)25(28)19-13-22(30-2)15-23(14-19)31-3/h6-15H,1-3H3
InChIKeyCRBNPZFCNOTUID-UHFFFAOYSA-N
XLogP4.94
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.33
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethynyl]benzene
CID 11673405
1-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]propan-1-one
CID 139662711
1-[3,5-bis[2-(4-methoxyphenyl)ethynyl]phenyl]-3,5-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 102282889
1,3-bis[2-(4-methoxyphenyl)ethynyl]-5-[2-(4-methylphenyl)ethynyl]benzene
CID 159712013
1,3-dimethoxy-5-[2-(4-methylphenyl)ethynyl]benzene
CID 146003189
3-bromo-5-(4-methoxyphenyl)benzonitrile
CID 162396130
(3-bromo-5-methoxyphenyl)-phenylmethanone
CID 169228126
[3-methoxy-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] acetate
CID 129303356
3,5-dibromo-N-(4-methoxyphenyl)benzamide
CID 114023535
1-(3,5-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one
CID 167435432
1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 170459723
methyl 4-[2-[2-[2-(3,5-dimethoxyphenyl)-2-oxoacetyl]-4,5-dimethoxyphenyl]ethynyl]benzoate
CID 172869711

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-5-[2-(4-methoxyphenyl)ethynyl]phenyl]-2-(3,5-dimethoxyphenyl)ethane-1,2-dione?
The IUPAC name of 1-[3-bromo-5-[2-(4-methoxyphenyl)ethynyl]phenyl]-2-(3,5-dimethoxyphenyl)ethane-1,2-dione (CID 172869676) is 1-[3-bromo-5-[2-(4-methoxyphenyl)ethynyl]phenyl]-2-(3,5-dimethoxyphenyl)ethane-1,2-dione.
What is the SMILES notation for 1-[3-bromo-5-[2-(4-methoxyphenyl)ethynyl]phenyl]-2-(3,5-dimethoxyphenyl)ethane-1,2-dione?
The canonical SMILES for 1-[3-bromo-5-[2-(4-methoxyphenyl)ethynyl]phenyl]-2-(3,5-dimethoxyphenyl)ethane-1,2-dione is COc1ccc(C#Cc2cc(Br)cc(C(=O)C(=O)c3cc(OC)cc(OC)c3)c2)cc1.
What is the InChIKey of 1-[3-bromo-5-[2-(4-methoxyphenyl)ethynyl]phenyl]-2-(3,5-dimethoxyphenyl)ethane-1,2-dione?
The InChIKey is CRBNPZFCNOTUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrO5/c1-29-21-8-6-16(7-9-21)4-5-17-10-18(12-20(26)11-17)24(27)25(28)19-13-22(30-2)15-23(14-19)31-3/h6-15H,1-3H3.
What are the key properties of 1-[3-bromo-5-[2-(4-methoxyphenyl)ethynyl]phenyl]-2-(3,5-dimethoxyphenyl)ethane-1,2-dione?
1-[3-bromo-5-[2-(4-methoxyphenyl)ethynyl]phenyl]-2-(3,5-dimethoxyphenyl)ethane-1,2-dione has a molecular weight of 479.33 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-5-[2-(4-methoxyphenyl)ethynyl]phenyl]-2-(3,5-dimethoxyphenyl)ethane-1,2-dione is sourced from PubChem (CID 172869676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).