(prop-1-en-2-ylamino)oxymethyl 2-[4-(4-bromophenoxy)phenoxy]propanoate

C19H20BrNO5 — CID 57275151

IUPAC(prop-1-en-2-ylamino)oxymethyl 2-[4-(4-bromophenoxy)phenoxy]propanoate
SMILESC=C(C)NOCOC(=O)C(C)Oc1ccc(Oc2ccc(Br)cc2)cc1
InChIInChI=1S/C19H20BrNO5/c1-13(2)21-24-12-23-19(22)14(3)25-16-8-10-18(11-9-16)26-17-6-4-15(20)5-7-17/h4-11,14,21H,1,12H2,2-3H3
InChIKeyPSNJQYSMSBTLLO-UHFFFAOYSA-N
MW422.28 g/mol
LogP4.56
Rot. Bonds9

About (prop-1-en-2-ylamino)oxymethyl 2-[4-(4-bromophenoxy)phenoxy]propanoate

(prop-1-en-2-ylamino)oxymethyl 2-[4-(4-bromophenoxy)phenoxy]propanoate (PubChem CID 57275151) has the molecular formula C19H20BrNO5 and a molecular weight of 422.28 g/mol. Its IUPAC name is (prop-1-en-2-ylamino)oxymethyl 2-[4-(4-bromophenoxy)phenoxy]propanoate.

Molecular Properties

Compound Name(prop-1-en-2-ylamino)oxymethyl 2-[4-(4-bromophenoxy)phenoxy]propanoate
PubChem CID57275151
Molecular FormulaC19H20BrNO5
Molecular Weight422.28 g/mol
Exact Mass421.05
IUPAC Name(prop-1-en-2-ylamino)oxymethyl 2-[4-(4-bromophenoxy)phenoxy]propanoate
SMILESC=C(C)NOCOC(=O)C(C)Oc1ccc(Oc2ccc(Br)cc2)cc1
InChIInChI=1S/C19H20BrNO5/c1-13(2)21-24-12-23-19(22)14(3)25-16-8-10-18(11-9-16)26-17-6-4-15(20)5-7-17/h4-11,14,21H,1,12H2,2-3H3
InChIKeyPSNJQYSMSBTLLO-UHFFFAOYSA-N
XLogP4.56
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(4-bromophenoxy)propanamide
CID 974910
[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(4-acetylphenoxy)propanoate
CID 2471598
[2-(4-bromophenyl)-2-oxoethyl] 2-(4-acetylphenoxy)propanoate
CID 4882816
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-2-(4-bromophenoxy)propanoate
CID 7742947
(1-phenylethenylamino)oxymethyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate
CID 57317198
(4-cyanophenyl)methyl (2R)-2-(4-bromophenoxy)propanoate
CID 7754814
[2-(ethylcarbamoylamino)-2-oxoethyl] (2R)-2-(4-bromophenoxy)propanoate
CID 7754745
3-[4-(4-bromophenyl)phenoxy]butan-2-one
CID 62033260
[2-(4-methoxyanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate
CID 51415222
ethyl 2-[4-[(5-bromo-2-pyridinyl)oxy]phenoxy]propanoate
CID 21162883
2-(4-bromophenoxy)-N-(4-phenoxyphenyl)propanamide
CID 18837977
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate
CID 7743048

Frequently Asked Questions

What is the IUPAC name of (prop-1-en-2-ylamino)oxymethyl 2-[4-(4-bromophenoxy)phenoxy]propanoate?
The IUPAC name of (prop-1-en-2-ylamino)oxymethyl 2-[4-(4-bromophenoxy)phenoxy]propanoate (CID 57275151) is (prop-1-en-2-ylamino)oxymethyl 2-[4-(4-bromophenoxy)phenoxy]propanoate.
What is the SMILES notation for (prop-1-en-2-ylamino)oxymethyl 2-[4-(4-bromophenoxy)phenoxy]propanoate?
The canonical SMILES for (prop-1-en-2-ylamino)oxymethyl 2-[4-(4-bromophenoxy)phenoxy]propanoate is C=C(C)NOCOC(=O)C(C)Oc1ccc(Oc2ccc(Br)cc2)cc1.
What is the InChIKey of (prop-1-en-2-ylamino)oxymethyl 2-[4-(4-bromophenoxy)phenoxy]propanoate?
The InChIKey is PSNJQYSMSBTLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO5/c1-13(2)21-24-12-23-19(22)14(3)25-16-8-10-18(11-9-16)26-17-6-4-15(20)5-7-17/h4-11,14,21H,1,12H2,2-3H3.
What are the key properties of (prop-1-en-2-ylamino)oxymethyl 2-[4-(4-bromophenoxy)phenoxy]propanoate?
(prop-1-en-2-ylamino)oxymethyl 2-[4-(4-bromophenoxy)phenoxy]propanoate has a molecular weight of 422.28 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (prop-1-en-2-ylamino)oxymethyl 2-[4-(4-bromophenoxy)phenoxy]propanoate is sourced from PubChem (CID 57275151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).