1-bromobutane;butyl 3-[4-[2-[4-(3-butoxy-3-oxoprop-1-ynyl)phenyl]-1,2-diphenylethenyl]phenyl]prop-2-ynoate;1-deuteriopropan-2-one;1-ethynyl-4-[2-(4-ethynylphenyl)-1,2-diphenylethenyl]benzene

C77H71BrO5 — CID 159599025

IUPAC1-bromobutane;butyl 3-[4-[2-[4-(3-butoxy-3-oxoprop-1-ynyl)phenyl]-1,2-diphenylethenyl]phenyl]prop-2-ynoate;1-deuteriopropan-2-one;1-ethynyl-4-[2-(4-ethynylphenyl)-1,2-diphenylethenyl]benzene
SMILESC#Cc1ccc(C(=C(c2ccccc2)c2ccc(C#C)cc2)c2ccccc2)cc1.CCCCBr.CCCCOC(=O)C#Cc1ccc(C(=C(c2ccccc2)c2ccc(C#CC(=O)OCCCC)cc2)c2ccccc2)cc1.[2H]CC(C)=O
InChIInChI=1S/C40H36O4.C30H20.C4H9Br.C3H6O/c1-3-5-29-43-37(41)27-21-31-17-23-35(24-18-31)39(33-13-9-7-10-14-33)40(34-15-11-8-12-16-34)36-25-19-32(20-26-36)22-28-38(42)44-30-6-4-2;1-3-23-15-19-27(20-16-23)29(25-11-7-5-8-12-25)30(26-13-9-6-10-14-26)28-21-17-24(4-2)18-22-28;1-2-3-4-5;1-3(2)4/h7-20,23-26H,3-6,29-30H2,1-2H3;1-2,5-22H;2-4H2,1H3;1-2H3/i;;;1D
InChIKeyMLFLJXOXOYOPFV-PBJKEDEQSA-N
MW1157.32 g/mol
LogP17.52
Rot. Bonds17

About 1-bromobutane;butyl 3-[4-[2-[4-(3-butoxy-3-oxoprop-1-ynyl)phenyl]-1,2-diphenylethenyl]phenyl]prop-2-ynoate;1-deuteriopropan-2-one;1-ethynyl-4-[2-(4-ethynylphenyl)-1,2-diphenylethenyl]benzene

1-bromobutane;butyl 3-[4-[2-[4-(3-butoxy-3-oxoprop-1-ynyl)phenyl]-1,2-diphenylethenyl]phenyl]prop-2-ynoate;1-deuteriopropan-2-one;1-ethynyl-4-[2-(4-ethynylphenyl)-1,2-diphenylethenyl]benzene (PubChem CID 159599025) has the molecular formula C77H71BrO5 and a molecular weight of 1157.32 g/mol. Its IUPAC name is 1-bromobutane;butyl 3-[4-[2-[4-(3-butoxy-3-oxoprop-1-ynyl)phenyl]-1,2-diphenylethenyl]phenyl]prop-2-ynoate;1-deuteriopropan-2-one;1-ethynyl-4-[2-(4-ethynylphenyl)-1,2-diphenylethenyl]benzene.

Molecular Properties

Compound Name1-bromobutane;butyl 3-[4-[2-[4-(3-butoxy-3-oxoprop-1-ynyl)phenyl]-1,2-diphenylethenyl]phenyl]prop-2-ynoate;1-deuteriopropan-2-one;1-ethynyl-4-[2-(4-ethynylphenyl)-1,2-diphenylethenyl]benzene
PubChem CID159599025
Molecular FormulaC77H71BrO5
Molecular Weight1157.32 g/mol
Exact Mass1155.45
IUPAC Name1-bromobutane;butyl 3-[4-[2-[4-(3-butoxy-3-oxoprop-1-ynyl)phenyl]-1,2-diphenylethenyl]phenyl]prop-2-ynoate;1-deuteriopropan-2-one;1-ethynyl-4-[2-(4-ethynylphenyl)-1,2-diphenylethenyl]benzene
SMILESC#Cc1ccc(C(=C(c2ccccc2)c2ccc(C#C)cc2)c2ccccc2)cc1.CCCCBr.CCCCOC(=O)C#Cc1ccc(C(=C(c2ccccc2)c2ccc(C#CC(=O)OCCCC)cc2)c2ccccc2)cc1.[2H]CC(C)=O
InChIInChI=1S/C40H36O4.C30H20.C4H9Br.C3H6O/c1-3-5-29-43-37(41)27-21-31-17-23-35(24-18-31)39(33-13-9-7-10-14-33)40(34-15-11-8-12-16-34)36-25-19-32(20-26-36)22-28-38(42)44-30-6-4-2;1-3-23-15-19-27(20-16-23)29(25-11-7-5-8-12-25)30(26-13-9-6-10-14-26)28-21-17-24(4-2)18-22-28;1-2-3-4-5;1-3(2)4/h7-20,23-26H,3-6,29-30H2,1-2H3;1-2,5-22H;2-4H2,1H3;1-2H3/i;;;1D
InChIKeyMLFLJXOXOYOPFV-PBJKEDEQSA-N
XLogP17.52
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001157.32
LogP ≤ 517.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-bromobutane;butyl 3-[4-[2-[4-(3-butoxy-3-oxoprop-1-ynyl)phenyl]-1,2-diphenylethenyl]phenyl]prop-2-ynoate;1-deuteriopropan-2-one;1-ethynyl-4-[2-(4-ethynylphenyl)-1,2-diphenylethenyl]benzene with MolForge

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Related Compounds

butyl 3-phenylprop-2-ynoate
CID 11769566
butyl 3-(4-bromophenyl)prop-2-ynoate
CID 56964333
butyl 4-ethynylbenzoate
CID 57247768
4-(3-phenylprop-2-ynoyloxy)butyl 3-phenylprop-2-ynoate
CID 2755244
butyl 3-(4-chlorophenyl)prop-2-ynoate
CID 132916760
2-[4-[2,2-bis(4-ethynylphenyl)-1-phenylethenyl]phenoxy]ethyl-triethylazanium
CID 139213254
ethyl 5-(3-phenylprop-2-ynoyloxy)pentanoate
CID 56964329
octadecyl 4-ethynylbenzoate
CID 101180041
heptyl 4-ethynylbenzoate
CID 118588387
ethyl 3-[4-(4-ethynylphenyl)phenyl]prop-2-ynoate
CID 100983176
butyl hydrogen carbonate;1-phenylethanone
CID 161206169
(111C)butyl benzoate
CID 11994383

Frequently Asked Questions

What is the IUPAC name of 1-bromobutane;butyl 3-[4-[2-[4-(3-butoxy-3-oxoprop-1-ynyl)phenyl]-1,2-diphenylethenyl]phenyl]prop-2-ynoate;1-deuteriopropan-2-one;1-ethynyl-4-[2-(4-ethynylphenyl)-1,2-diphenylethenyl]benzene?
The IUPAC name of 1-bromobutane;butyl 3-[4-[2-[4-(3-butoxy-3-oxoprop-1-ynyl)phenyl]-1,2-diphenylethenyl]phenyl]prop-2-ynoate;1-deuteriopropan-2-one;1-ethynyl-4-[2-(4-ethynylphenyl)-1,2-diphenylethenyl]benzene (CID 159599025) is 1-bromobutane;butyl 3-[4-[2-[4-(3-butoxy-3-oxoprop-1-ynyl)phenyl]-1,2-diphenylethenyl]phenyl]prop-2-ynoate;1-deuteriopropan-2-one;1-ethynyl-4-[2-(4-ethynylphenyl)-1,2-diphenylethenyl]benzene.
What is the SMILES notation for 1-bromobutane;butyl 3-[4-[2-[4-(3-butoxy-3-oxoprop-1-ynyl)phenyl]-1,2-diphenylethenyl]phenyl]prop-2-ynoate;1-deuteriopropan-2-one;1-ethynyl-4-[2-(4-ethynylphenyl)-1,2-diphenylethenyl]benzene?
The canonical SMILES for 1-bromobutane;butyl 3-[4-[2-[4-(3-butoxy-3-oxoprop-1-ynyl)phenyl]-1,2-diphenylethenyl]phenyl]prop-2-ynoate;1-deuteriopropan-2-one;1-ethynyl-4-[2-(4-ethynylphenyl)-1,2-diphenylethenyl]benzene is C#Cc1ccc(C(=C(c2ccccc2)c2ccc(C#C)cc2)c2ccccc2)cc1.CCCCBr.CCCCOC(=O)C#Cc1ccc(C(=C(c2ccccc2)c2ccc(C#CC(=O)OCCCC)cc2)c2ccccc2)cc1.[2H]CC(C)=O.
What is the InChIKey of 1-bromobutane;butyl 3-[4-[2-[4-(3-butoxy-3-oxoprop-1-ynyl)phenyl]-1,2-diphenylethenyl]phenyl]prop-2-ynoate;1-deuteriopropan-2-one;1-ethynyl-4-[2-(4-ethynylphenyl)-1,2-diphenylethenyl]benzene?
The InChIKey is MLFLJXOXOYOPFV-PBJKEDEQSA-N. The full InChI is InChI=1S/C40H36O4.C30H20.C4H9Br.C3H6O/c1-3-5-29-43-37(41)27-21-31-17-23-35(24-18-31)39(33-13-9-7-10-14-33)40(34-15-11-8-12-16-34)36-25-19-32(20-26-36)22-28-38(42)44-30-6-4-2;1-3-23-15-19-27(20-16-23)29(25-11-7-5-8-12-25)30(26-13-9-6-10-14-26)28-21-17-24(4-2)18-22-28;1-2-3-4-5;1-3(2)4/h7-20,23-26H,3-6,29-30H2,1-2H3;1-2,5-22H;2-4H2,1H3;1-2H3/i;;;1D.
What are the key properties of 1-bromobutane;butyl 3-[4-[2-[4-(3-butoxy-3-oxoprop-1-ynyl)phenyl]-1,2-diphenylethenyl]phenyl]prop-2-ynoate;1-deuteriopropan-2-one;1-ethynyl-4-[2-(4-ethynylphenyl)-1,2-diphenylethenyl]benzene?
1-bromobutane;butyl 3-[4-[2-[4-(3-butoxy-3-oxoprop-1-ynyl)phenyl]-1,2-diphenylethenyl]phenyl]prop-2-ynoate;1-deuteriopropan-2-one;1-ethynyl-4-[2-(4-ethynylphenyl)-1,2-diphenylethenyl]benzene has a molecular weight of 1157.32 g/mol, XLogP of 17.52, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromobutane;butyl 3-[4-[2-[4-(3-butoxy-3-oxoprop-1-ynyl)phenyl]-1,2-diphenylethenyl]phenyl]prop-2-ynoate;1-deuteriopropan-2-one;1-ethynyl-4-[2-(4-ethynylphenyl)-1,2-diphenylethenyl]benzene is sourced from PubChem (CID 159599025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).