methyl (E)-3-[2-azido-4-[2-(2-hydroxyethoxy)ethoxy]phenyl]prop-2-enoate

C14H17N3O5 — CID 21477607

IUPACmethyl (E)-3-[2-azido-4-[2-(2-hydroxyethoxy)ethoxy]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(OCCOCCO)cc1N=[N+]=[N-]
InChIInChI=1S/C14H17N3O5/c1-20-14(19)5-3-11-2-4-12(10-13(11)16-17-15)22-9-8-21-7-6-18/h2-5,10,18H,6-9H2,1H3/b5-3+
InChIKeyBBUBHQSITVQOCN-HWKANZROSA-N
MW307.31 g/mol
LogP2.20
Rot. Bonds9

About methyl (E)-3-[2-azido-4-[2-(2-hydroxyethoxy)ethoxy]phenyl]prop-2-enoate

methyl (E)-3-[2-azido-4-[2-(2-hydroxyethoxy)ethoxy]phenyl]prop-2-enoate (PubChem CID 21477607) has the molecular formula C14H17N3O5 and a molecular weight of 307.31 g/mol. Its IUPAC name is methyl (E)-3-[2-azido-4-[2-(2-hydroxyethoxy)ethoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-azido-4-[2-(2-hydroxyethoxy)ethoxy]phenyl]prop-2-enoate
PubChem CID21477607
Molecular FormulaC14H17N3O5
Molecular Weight307.31 g/mol
Exact Mass307.12
IUPAC Namemethyl (E)-3-[2-azido-4-[2-(2-hydroxyethoxy)ethoxy]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(OCCOCCO)cc1N=[N+]=[N-]
InChIInChI=1S/C14H17N3O5/c1-20-14(19)5-3-11-2-4-12(10-13(11)16-17-15)22-9-8-21-7-6-18/h2-5,10,18H,6-9H2,1H3/b5-3+
InChIKeyBBUBHQSITVQOCN-HWKANZROSA-N
XLogP2.20
TPSA113.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethane;methyl (E)-3-[5-ethoxy-2-(2-hydroxyethoxy)phenyl]prop-2-enoate
CID 142930615
(Z)-3-[4-[2-[2-[4-[(E)-2-carboxyethenyl]-3-methoxyphenoxy]ethoxy]ethoxy]-2-methoxyphenyl]prop-2-enoic acid
CID 89026724
2-[2-[2-[2-[2-[4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 102253711
methyl (E)-3-(4-azidophenyl)prop-2-enoate
CID 11009012
dimethyl 4-[2-(2-hydroxyethoxy)ethoxy]benzene-1,2-dicarboxylate;dimethyl 4-(2-propoxyethoxy)benzene-1,2-dicarboxylate
CID 159988361
2-[2-(2-hydroxyethoxy)ethoxy]-4-methoxybenzaldehyde
CID 61269601
2-[2-(3,4-dimethylphenoxy)ethoxy]ethanol
CID 61074623
2-[2-(4-amino-3-methylphenoxy)ethoxy]ethanol
CID 61069192
methyl 3-(2-isothiocyanatophenyl)prop-2-enoate
CID 85423919
methyl (E)-3-(2-ethoxy-4-methylphenyl)prop-2-enoate
CID 20596318
methyl 3-[2-isocyanato-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 169355223
methyl (E)-3-[4-[4-(6-hydroxyhexoxy)benzoyl]phenyl]prop-2-enoate
CID 90399471

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-azido-4-[2-(2-hydroxyethoxy)ethoxy]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-azido-4-[2-(2-hydroxyethoxy)ethoxy]phenyl]prop-2-enoate (CID 21477607) is methyl (E)-3-[2-azido-4-[2-(2-hydroxyethoxy)ethoxy]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-azido-4-[2-(2-hydroxyethoxy)ethoxy]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-azido-4-[2-(2-hydroxyethoxy)ethoxy]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(OCCOCCO)cc1N=[N+]=[N-].
What is the InChIKey of methyl (E)-3-[2-azido-4-[2-(2-hydroxyethoxy)ethoxy]phenyl]prop-2-enoate?
The InChIKey is BBUBHQSITVQOCN-HWKANZROSA-N. The full InChI is InChI=1S/C14H17N3O5/c1-20-14(19)5-3-11-2-4-12(10-13(11)16-17-15)22-9-8-21-7-6-18/h2-5,10,18H,6-9H2,1H3/b5-3+.
What are the key properties of methyl (E)-3-[2-azido-4-[2-(2-hydroxyethoxy)ethoxy]phenyl]prop-2-enoate?
methyl (E)-3-[2-azido-4-[2-(2-hydroxyethoxy)ethoxy]phenyl]prop-2-enoate has a molecular weight of 307.31 g/mol, XLogP of 2.20, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-azido-4-[2-(2-hydroxyethoxy)ethoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 21477607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).