1-bromo-4-[3-(1-butoxy-2-iodoethoxy)prop-1-ynyl]benzene

C15H18BrIO2 — CID 15438017

IUPAC1-bromo-4-[3-(1-butoxy-2-iodoethoxy)prop-1-ynyl]benzene
SMILESCCCCOC(CI)OCC#Cc1ccc(Br)cc1
InChIInChI=1S/C15H18BrIO2/c1-2-3-10-18-15(12-17)19-11-4-5-13-6-8-14(16)9-7-13/h6-9,15H,2-3,10-12H2,1H3
InChIKeyAGSJKOGCVJHRFM-UHFFFAOYSA-N
MW437.12 g/mol
LogP4.39
Rot. Bonds7

About 1-bromo-4-[3-(1-butoxy-2-iodoethoxy)prop-1-ynyl]benzene

1-bromo-4-[3-(1-butoxy-2-iodoethoxy)prop-1-ynyl]benzene (PubChem CID 15438017) has the molecular formula C15H18BrIO2 and a molecular weight of 437.12 g/mol. Its IUPAC name is 1-bromo-4-[3-(1-butoxy-2-iodoethoxy)prop-1-ynyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[3-(1-butoxy-2-iodoethoxy)prop-1-ynyl]benzene
PubChem CID15438017
Molecular FormulaC15H18BrIO2
Molecular Weight437.12 g/mol
Exact Mass435.95
IUPAC Name1-bromo-4-[3-(1-butoxy-2-iodoethoxy)prop-1-ynyl]benzene
SMILESCCCCOC(CI)OCC#Cc1ccc(Br)cc1
InChIInChI=1S/C15H18BrIO2/c1-2-3-10-18-15(12-17)19-11-4-5-13-6-8-14(16)9-7-13/h6-9,15H,2-3,10-12H2,1H3
InChIKeyAGSJKOGCVJHRFM-UHFFFAOYSA-N
XLogP4.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.12
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

butyl 3-(4-bromophenyl)prop-2-ynoate
CID 56964333
methyl 4-[3-[[4-[3-[(4-bromophenyl)-(4-methoxyphenyl)methoxy]prop-1-ynyl]phenyl]-(4-methoxyphenyl)methoxy]prop-1-ynyl]benzoate
CID 101377922
1-bromo-4-(3-prop-2-ynoxyprop-1-ynyl)benzene
CID 87702091
1-hexoxy-4-[2-(4-hex-1-ynylphenyl)ethynyl]benzene
CID 67827311
1-hex-1-ynyl-4-[2-(4-methoxyphenyl)ethynyl]benzene
CID 67827439
1-bromo-4-[2-(4-nonylphenyl)ethynyl]benzene
CID 71382203
2-(5-bromo-2-pyridinyl)-5-[2-(4-dodecoxyphenyl)ethynyl]pyridine
CID 101083191
3-[4-(2-butoxyethoxy)phenyl]prop-2-yn-1-ol
CID 54956139
N-(4-bromophenyl)-4-butoxy-N-(4-butoxyphenyl)aniline
CID 53438256
1-bromo-4-(1-ethoxy-2-iodoethyl)benzene
CID 114771904
1-butoxy-4-[2-(4-oct-1-ynylphenyl)ethynyl]benzene
CID 67827476
3-(4-bromophenyl)prop-2-yne-1-thiol
CID 169487574

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[3-(1-butoxy-2-iodoethoxy)prop-1-ynyl]benzene?
The IUPAC name of 1-bromo-4-[3-(1-butoxy-2-iodoethoxy)prop-1-ynyl]benzene (CID 15438017) is 1-bromo-4-[3-(1-butoxy-2-iodoethoxy)prop-1-ynyl]benzene.
What is the SMILES notation for 1-bromo-4-[3-(1-butoxy-2-iodoethoxy)prop-1-ynyl]benzene?
The canonical SMILES for 1-bromo-4-[3-(1-butoxy-2-iodoethoxy)prop-1-ynyl]benzene is CCCCOC(CI)OCC#Cc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[3-(1-butoxy-2-iodoethoxy)prop-1-ynyl]benzene?
The InChIKey is AGSJKOGCVJHRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrIO2/c1-2-3-10-18-15(12-17)19-11-4-5-13-6-8-14(16)9-7-13/h6-9,15H,2-3,10-12H2,1H3.
What are the key properties of 1-bromo-4-[3-(1-butoxy-2-iodoethoxy)prop-1-ynyl]benzene?
1-bromo-4-[3-(1-butoxy-2-iodoethoxy)prop-1-ynyl]benzene has a molecular weight of 437.12 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[3-(1-butoxy-2-iodoethoxy)prop-1-ynyl]benzene is sourced from PubChem (CID 15438017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).