methyl 4-bromo-3-[2-(cyclopentylamino)-2-oxoethoxy]-2-prop-2-enylbenzoate

C18H22BrNO4 — CID 100712342

IUPACmethyl 4-bromo-3-[2-(cyclopentylamino)-2-oxoethoxy]-2-prop-2-enylbenzoate
SMILESC=CCc1c(C(=O)OC)ccc(Br)c1OCC(=O)NC1CCCC1
InChIInChI=1S/C18H22BrNO4/c1-3-6-13-14(18(22)23-2)9-10-15(19)17(13)24-11-16(21)20-12-7-4-5-8-12/h3,9-10,12H,1,4-8,11H2,2H3,(H,20,21)
InChIKeyVLZGJMXDRXOLGN-UHFFFAOYSA-N
MW396.28 g/mol
LogP3.40
Rot. Bonds7

About methyl 4-bromo-3-[2-(cyclopentylamino)-2-oxoethoxy]-2-prop-2-enylbenzoate

methyl 4-bromo-3-[2-(cyclopentylamino)-2-oxoethoxy]-2-prop-2-enylbenzoate (PubChem CID 100712342) has the molecular formula C18H22BrNO4 and a molecular weight of 396.28 g/mol. Its IUPAC name is methyl 4-bromo-3-[2-(cyclopentylamino)-2-oxoethoxy]-2-prop-2-enylbenzoate.

Molecular Properties

Compound Namemethyl 4-bromo-3-[2-(cyclopentylamino)-2-oxoethoxy]-2-prop-2-enylbenzoate
PubChem CID100712342
Molecular FormulaC18H22BrNO4
Molecular Weight396.28 g/mol
Exact Mass395.07
IUPAC Namemethyl 4-bromo-3-[2-(cyclopentylamino)-2-oxoethoxy]-2-prop-2-enylbenzoate
SMILESC=CCc1c(C(=O)OC)ccc(Br)c1OCC(=O)NC1CCCC1
InChIInChI=1S/C18H22BrNO4/c1-3-6-13-14(18(22)23-2)9-10-15(19)17(13)24-11-16(21)20-12-7-4-5-8-12/h3,9-10,12H,1,4-8,11H2,2H3,(H,20,21)
InChIKeyVLZGJMXDRXOLGN-UHFFFAOYSA-N
XLogP3.40
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.28
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-[2-(cyclopentylamino)-2-oxoethoxy]-2-prop-2-enylbenzoate?
The IUPAC name of methyl 4-bromo-3-[2-(cyclopentylamino)-2-oxoethoxy]-2-prop-2-enylbenzoate (CID 100712342) is methyl 4-bromo-3-[2-(cyclopentylamino)-2-oxoethoxy]-2-prop-2-enylbenzoate.
What is the SMILES notation for methyl 4-bromo-3-[2-(cyclopentylamino)-2-oxoethoxy]-2-prop-2-enylbenzoate?
The canonical SMILES for methyl 4-bromo-3-[2-(cyclopentylamino)-2-oxoethoxy]-2-prop-2-enylbenzoate is C=CCc1c(C(=O)OC)ccc(Br)c1OCC(=O)NC1CCCC1.
What is the InChIKey of methyl 4-bromo-3-[2-(cyclopentylamino)-2-oxoethoxy]-2-prop-2-enylbenzoate?
The InChIKey is VLZGJMXDRXOLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO4/c1-3-6-13-14(18(22)23-2)9-10-15(19)17(13)24-11-16(21)20-12-7-4-5-8-12/h3,9-10,12H,1,4-8,11H2,2H3,(H,20,21).
What are the key properties of methyl 4-bromo-3-[2-(cyclopentylamino)-2-oxoethoxy]-2-prop-2-enylbenzoate?
methyl 4-bromo-3-[2-(cyclopentylamino)-2-oxoethoxy]-2-prop-2-enylbenzoate has a molecular weight of 396.28 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3-[2-(cyclopentylamino)-2-oxoethoxy]-2-prop-2-enylbenzoate is sourced from PubChem (CID 100712342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).