(E)-4-[5-tert-butyl-2-(3-iodoprop-2-ynoxy)phenyl]but-3-en-2-one

C17H19IO2 — CID 135015141

IUPAC(E)-4-[5-tert-butyl-2-(3-iodoprop-2-ynoxy)phenyl]but-3-en-2-one
SMILESCC(=O)/C=C/c1cc(C(C)(C)C)ccc1OCC#CI
InChIInChI=1S/C17H19IO2/c1-13(19)6-7-14-12-15(17(2,3)4)8-9-16(14)20-11-5-10-18/h6-9,12H,11H2,1-4H3/b7-6+
InChIKeyUKKDIGKRRLRCEH-VOTSOKGWSA-N
MW382.24 g/mol
LogP4.36
Rot. Bonds4

About (E)-4-[5-tert-butyl-2-(3-iodoprop-2-ynoxy)phenyl]but-3-en-2-one

(E)-4-[5-tert-butyl-2-(3-iodoprop-2-ynoxy)phenyl]but-3-en-2-one (PubChem CID 135015141) has the molecular formula C17H19IO2 and a molecular weight of 382.24 g/mol. Its IUPAC name is (E)-4-[5-tert-butyl-2-(3-iodoprop-2-ynoxy)phenyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[5-tert-butyl-2-(3-iodoprop-2-ynoxy)phenyl]but-3-en-2-one
PubChem CID135015141
Molecular FormulaC17H19IO2
Molecular Weight382.24 g/mol
Exact Mass382.04
IUPAC Name(E)-4-[5-tert-butyl-2-(3-iodoprop-2-ynoxy)phenyl]but-3-en-2-one
SMILESCC(=O)/C=C/c1cc(C(C)(C)C)ccc1OCC#CI
InChIInChI=1S/C17H19IO2/c1-13(19)6-7-14-12-15(17(2,3)4)8-9-16(14)20-11-5-10-18/h6-9,12H,11H2,1-4H3/b7-6+
InChIKeyUKKDIGKRRLRCEH-VOTSOKGWSA-N
XLogP4.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.24
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-acetyloxy-5-tert-butylphenyl)prop-2-enoic acid
CID 91083822
2-(4-tert-butyl-2-formylphenoxy)acetonitrile
CID 151195831
(E)-4-(2-prop-2-ynoxyphenyl)but-3-en-2-one
CID 15419007
3-(2-but-2-ynoxy-5-methoxyphenyl)prop-2-enoic acid
CID 76939169
4-tert-butyl-2-[(E)-2-[4-[(E)-2-(5-tert-butyl-2-ethoxyphenyl)ethenyl]phenyl]ethenyl]-1-ethoxybenzene
CID 102415018
2-(4-tert-butyl-2-formylphenoxy)acetamide
CID 175660582
(E)-4-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]but-3-en-2-one
CID 155807605
2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile
CID 77024226
3-[2-[(4-tert-butylphenyl)methoxy]-5-phenylphenyl]prop-2-enoic acid
CID 67444896
4-tert-butyl-2-[(E)-2-[4-[(E)-2-(5-tert-butyl-2-hexoxyphenyl)ethenyl]phenyl]ethenyl]-1-hexoxybenzene
CID 102415017
(E)-3-(5-bromo-2-methoxyphenyl)-N-(5-tert-butyl-2-methoxyphenyl)prop-2-enamide
CID 7935899
methyl (E)-3-(2-amino-5-tert-butylphenyl)prop-2-enoate
CID 23003531

Frequently Asked Questions

What is the IUPAC name of (E)-4-[5-tert-butyl-2-(3-iodoprop-2-ynoxy)phenyl]but-3-en-2-one?
The IUPAC name of (E)-4-[5-tert-butyl-2-(3-iodoprop-2-ynoxy)phenyl]but-3-en-2-one (CID 135015141) is (E)-4-[5-tert-butyl-2-(3-iodoprop-2-ynoxy)phenyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[5-tert-butyl-2-(3-iodoprop-2-ynoxy)phenyl]but-3-en-2-one?
The canonical SMILES for (E)-4-[5-tert-butyl-2-(3-iodoprop-2-ynoxy)phenyl]but-3-en-2-one is CC(=O)/C=C/c1cc(C(C)(C)C)ccc1OCC#CI.
What is the InChIKey of (E)-4-[5-tert-butyl-2-(3-iodoprop-2-ynoxy)phenyl]but-3-en-2-one?
The InChIKey is UKKDIGKRRLRCEH-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H19IO2/c1-13(19)6-7-14-12-15(17(2,3)4)8-9-16(14)20-11-5-10-18/h6-9,12H,11H2,1-4H3/b7-6+.
What are the key properties of (E)-4-[5-tert-butyl-2-(3-iodoprop-2-ynoxy)phenyl]but-3-en-2-one?
(E)-4-[5-tert-butyl-2-(3-iodoprop-2-ynoxy)phenyl]but-3-en-2-one has a molecular weight of 382.24 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[5-tert-butyl-2-(3-iodoprop-2-ynoxy)phenyl]but-3-en-2-one is sourced from PubChem (CID 135015141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).