2-(4-chlorophenoxy)ethyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate

C19H17ClN4O3 — CID 6526656

IUPAC2-(4-chlorophenoxy)ethyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
SMILESCc1nnnn1/C(=C\c1ccccc1)C(=O)OCCOc1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN4O3/c1-14-21-22-23-24(14)18(13-15-5-3-2-4-6-15)19(25)27-12-11-26-17-9-7-16(20)8-10-17/h2-10,13H,11-12H2,1H3/b18-13-
InChIKeyDCLNFSAFNOQZBM-AQTBWJFISA-N
MW384.82 g/mol
LogP3.26
Rot. Bonds7

About 2-(4-chlorophenoxy)ethyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate

2-(4-chlorophenoxy)ethyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate (PubChem CID 6526656) has the molecular formula C19H17ClN4O3 and a molecular weight of 384.82 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)ethyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name2-(4-chlorophenoxy)ethyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
PubChem CID6526656
Molecular FormulaC19H17ClN4O3
Molecular Weight384.82 g/mol
Exact Mass384.10
IUPAC Name2-(4-chlorophenoxy)ethyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
SMILESCc1nnnn1/C(=C\c1ccccc1)C(=O)OCCOc1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN4O3/c1-14-21-22-23-24(14)18(13-15-5-3-2-4-6-15)19(25)27-12-11-26-17-9-7-16(20)8-10-17/h2-10,13H,11-12H2,1H3/b18-13-
InChIKeyDCLNFSAFNOQZBM-AQTBWJFISA-N
XLogP3.26
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-oxopropyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7908907
(2-chloro-6-fluorophenyl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7556916
[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 24562679
[2-(2,5-difluorophenyl)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 8572886
naphthalen-1-ylmethyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7908880
2-naphthalen-1-yloxyethyl (E)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate
CID 155946873
(4-methylsulfanylphenyl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7557012
[2-(N-ethylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 8572990
[2-(3-methylbutylamino)-2-oxoethyl] (E)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 6223671
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7556978
(3-fluoro-4-methoxyphenyl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 6520692
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 8000110

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)ethyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate?
The IUPAC name of 2-(4-chlorophenoxy)ethyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate (CID 6526656) is 2-(4-chlorophenoxy)ethyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate.
What is the SMILES notation for 2-(4-chlorophenoxy)ethyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate?
The canonical SMILES for 2-(4-chlorophenoxy)ethyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate is Cc1nnnn1/C(=C\c1ccccc1)C(=O)OCCOc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenoxy)ethyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate?
The InChIKey is DCLNFSAFNOQZBM-AQTBWJFISA-N. The full InChI is InChI=1S/C19H17ClN4O3/c1-14-21-22-23-24(14)18(13-15-5-3-2-4-6-15)19(25)27-12-11-26-17-9-7-16(20)8-10-17/h2-10,13H,11-12H2,1H3/b18-13-.
What are the key properties of 2-(4-chlorophenoxy)ethyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate?
2-(4-chlorophenoxy)ethyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate has a molecular weight of 384.82 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)ethyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate is sourced from PubChem (CID 6526656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).