ethyl 2-bromo-3-(3-methoxy-4-prop-2-ynoxyphenyl)-3-prop-2-ynoxypropanoate

C18H19BrO5 — CID 11710961

IUPACethyl 2-bromo-3-(3-methoxy-4-prop-2-ynoxyphenyl)-3-prop-2-ynoxypropanoate
SMILESC#CCOc1ccc(C(OCC#C)C(Br)C(=O)OCC)cc1OC
InChIInChI=1S/C18H19BrO5/c1-5-10-23-14-9-8-13(12-15(14)21-4)17(24-11-6-2)16(19)18(20)22-7-3/h1-2,8-9,12,16-17H,7,10-11H2,3-4H3
InChIKeyXLIHCKXBETWYDJ-UHFFFAOYSA-N
MW395.25 g/mol
LogP2.72
Rot. Bonds9

About ethyl 2-bromo-3-(3-methoxy-4-prop-2-ynoxyphenyl)-3-prop-2-ynoxypropanoate

ethyl 2-bromo-3-(3-methoxy-4-prop-2-ynoxyphenyl)-3-prop-2-ynoxypropanoate (PubChem CID 11710961) has the molecular formula C18H19BrO5 and a molecular weight of 395.25 g/mol. Its IUPAC name is ethyl 2-bromo-3-(3-methoxy-4-prop-2-ynoxyphenyl)-3-prop-2-ynoxypropanoate.

Molecular Properties

Compound Nameethyl 2-bromo-3-(3-methoxy-4-prop-2-ynoxyphenyl)-3-prop-2-ynoxypropanoate
PubChem CID11710961
Molecular FormulaC18H19BrO5
Molecular Weight395.25 g/mol
Exact Mass394.04
IUPAC Nameethyl 2-bromo-3-(3-methoxy-4-prop-2-ynoxyphenyl)-3-prop-2-ynoxypropanoate
SMILESC#CCOc1ccc(C(OCC#C)C(Br)C(=O)OCC)cc1OC
InChIInChI=1S/C18H19BrO5/c1-5-10-23-14-9-8-13(12-15(14)21-4)17(24-11-6-2)16(19)18(20)22-7-3/h1-2,8-9,12,16-17H,7,10-11H2,3-4H3
InChIKeyXLIHCKXBETWYDJ-UHFFFAOYSA-N
XLogP2.72
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.25
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-(4-methylphenyl)-2-prop-2-ynoxyacetamide
CID 23446818
ethane;methyl 3-methoxy-4-prop-2-ynoxybenzoate
CID 156726713
2-(4-bromophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxyacetamide
CID 23446801
N-[2-(3-methoxy-4-prop-2-ynoxyphenoxy)ethyl]-2-(4-propylphenyl)-2-prop-2-ynoxyacetamide
CID 142702272
1-(4-ethoxy-3-methoxyphenyl)but-3-yn-1-ol
CID 82363015
3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-[(4-methylphenyl)methyl]butanamide
CID 58655144
(2R)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-(4-methylphenyl)-2-prop-2-ynoxypropanamide
CID 87498581
(2S)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-(4-methylphenyl)-2-prop-2-ynoxypropanamide
CID 87499700
1-(3-methoxy-4-prop-2-ynoxyphenyl)butan-2-amine;hydrochloride
CID 170889669
2-[3,4-bis(prop-2-ynoxy)phenyl]-2-prop-2-ynoxyethanamine
CID 146368815
ethyl 3-(3,4-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 74828202
2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxyacetamide
CID 11292824

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-3-(3-methoxy-4-prop-2-ynoxyphenyl)-3-prop-2-ynoxypropanoate?
The IUPAC name of ethyl 2-bromo-3-(3-methoxy-4-prop-2-ynoxyphenyl)-3-prop-2-ynoxypropanoate (CID 11710961) is ethyl 2-bromo-3-(3-methoxy-4-prop-2-ynoxyphenyl)-3-prop-2-ynoxypropanoate.
What is the SMILES notation for ethyl 2-bromo-3-(3-methoxy-4-prop-2-ynoxyphenyl)-3-prop-2-ynoxypropanoate?
The canonical SMILES for ethyl 2-bromo-3-(3-methoxy-4-prop-2-ynoxyphenyl)-3-prop-2-ynoxypropanoate is C#CCOc1ccc(C(OCC#C)C(Br)C(=O)OCC)cc1OC.
What is the InChIKey of ethyl 2-bromo-3-(3-methoxy-4-prop-2-ynoxyphenyl)-3-prop-2-ynoxypropanoate?
The InChIKey is XLIHCKXBETWYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO5/c1-5-10-23-14-9-8-13(12-15(14)21-4)17(24-11-6-2)16(19)18(20)22-7-3/h1-2,8-9,12,16-17H,7,10-11H2,3-4H3.
What are the key properties of ethyl 2-bromo-3-(3-methoxy-4-prop-2-ynoxyphenyl)-3-prop-2-ynoxypropanoate?
ethyl 2-bromo-3-(3-methoxy-4-prop-2-ynoxyphenyl)-3-prop-2-ynoxypropanoate has a molecular weight of 395.25 g/mol, XLogP of 2.72, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-3-(3-methoxy-4-prop-2-ynoxyphenyl)-3-prop-2-ynoxypropanoate is sourced from PubChem (CID 11710961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).