(3-chlorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate

C21H15ClN4O3 — CID 7769583

IUPAC(3-chlorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
SMILESO=C(OCc1cccc(Cl)c1)/C(=C/c1ccco1)n1nnnc1-c1ccccc1
InChIInChI=1S/C21H15ClN4O3/c22-17-9-4-6-15(12-17)14-29-21(27)19(13-18-10-5-11-28-18)26-20(23-24-25-26)16-7-2-1-3-8-16/h1-13H,14H2/b19-13-
InChIKeyRJZYMGXHRYAOFJ-UYRXBGFRSA-N
MW406.83 g/mol
LogP4.33
Rot. Bonds6

About (3-chlorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate

(3-chlorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate (PubChem CID 7769583) has the molecular formula C21H15ClN4O3 and a molecular weight of 406.83 g/mol. Its IUPAC name is (3-chlorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate.

Molecular Properties

Compound Name(3-chlorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
PubChem CID7769583
Molecular FormulaC21H15ClN4O3
Molecular Weight406.83 g/mol
Exact Mass406.08
IUPAC Name(3-chlorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
SMILESO=C(OCc1cccc(Cl)c1)/C(=C/c1ccco1)n1nnnc1-c1ccccc1
InChIInChI=1S/C21H15ClN4O3/c22-17-9-4-6-15(12-17)14-29-21(27)19(13-18-10-5-11-28-18)26-20(23-24-25-26)16-7-2-1-3-8-16/h1-13H,14H2/b19-13-
InChIKeyRJZYMGXHRYAOFJ-UYRXBGFRSA-N
XLogP4.33
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.83
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-2-oxoethyl) (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 7769582
naphthalen-1-ylmethyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 18269696
imidazo[1,2-a]pyridin-2-ylmethyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 7250549
[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 41215853
(4-phenylphenyl) (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 18279113
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 41215201
[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 24577262
[2-(4-fluorophenyl)-2-oxoethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 41215477
(Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 7363985
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 3510415
(Z)-N-(4-chloro-3-fluorophenyl)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enamide
CID 55796584
methyl 2-chloro-5-[[(Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoyl]amino]benzoate
CID 34164149

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate?
The IUPAC name of (3-chlorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate (CID 7769583) is (3-chlorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate.
What is the SMILES notation for (3-chlorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate?
The canonical SMILES for (3-chlorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate is O=C(OCc1cccc(Cl)c1)/C(=C/c1ccco1)n1nnnc1-c1ccccc1.
What is the InChIKey of (3-chlorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate?
The InChIKey is RJZYMGXHRYAOFJ-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H15ClN4O3/c22-17-9-4-6-15(12-17)14-29-21(27)19(13-18-10-5-11-28-18)26-20(23-24-25-26)16-7-2-1-3-8-16/h1-13H,14H2/b19-13-.
What are the key properties of (3-chlorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate?
(3-chlorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate has a molecular weight of 406.83 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate is sourced from PubChem (CID 7769583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).