[4-(tetrazol-1-yl)phenyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate

C18H16N4O4 — CID 7758652

IUPAC[4-(tetrazol-1-yl)phenyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(OC)c(/C=C/C(=O)Oc2ccc(-n3cnnn3)cc2)c1
InChIInChI=1S/C18H16N4O4/c1-24-16-8-9-17(25-2)13(11-16)3-10-18(23)26-15-6-4-14(5-7-15)22-12-19-20-21-22/h3-12H,1-2H3/b10-3+
InChIKeyKWUOQOJBXABUIG-XCVCLJGOSA-N
MW352.35 g/mol
LogP2.30
Rot. Bonds6

About [4-(tetrazol-1-yl)phenyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate

[4-(tetrazol-1-yl)phenyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 7758652) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is [4-(tetrazol-1-yl)phenyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-(tetrazol-1-yl)phenyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
PubChem CID7758652
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Name[4-(tetrazol-1-yl)phenyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(OC)c(/C=C/C(=O)Oc2ccc(-n3cnnn3)cc2)c1
InChIInChI=1S/C18H16N4O4/c1-24-16-8-9-17(25-2)13(11-16)3-10-18(23)26-15-6-4-14(5-7-15)22-12-19-20-21-22/h3-12H,1-2H3/b10-3+
InChIKeyKWUOQOJBXABUIG-XCVCLJGOSA-N
XLogP2.30
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4-fluorophenyl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 8764873
[4-(tetrazol-1-yl)phenyl] 4-methoxybenzoate
CID 20896810
[4-(tetrazol-1-yl)phenyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 7758660
3-(2,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 2860349
[4-(tetrazol-1-yl)phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7924925
[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]phenyl] 3,4-dimethoxybenzoate
CID 6124750
(E)-3-(4-methoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
CID 171352894
(4-chlorophenyl) 3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 732877
methyl (E)-3-[2-(diethylcarbamoyloxy)-5-methoxyphenyl]prop-2-enoate
CID 71604823
(1-methylpyren-2-yl) 3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 175122390
6-(2,5-dimethoxyphenyl)-4-oxohexa-2,5-dienoic acid
CID 54025408
(E)-1-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 5332328

Frequently Asked Questions

What is the IUPAC name of [4-(tetrazol-1-yl)phenyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [4-(tetrazol-1-yl)phenyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate (CID 7758652) is [4-(tetrazol-1-yl)phenyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [4-(tetrazol-1-yl)phenyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [4-(tetrazol-1-yl)phenyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate is COc1ccc(OC)c(/C=C/C(=O)Oc2ccc(-n3cnnn3)cc2)c1.
What is the InChIKey of [4-(tetrazol-1-yl)phenyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is KWUOQOJBXABUIG-XCVCLJGOSA-N. The full InChI is InChI=1S/C18H16N4O4/c1-24-16-8-9-17(25-2)13(11-16)3-10-18(23)26-15-6-4-14(5-7-15)22-12-19-20-21-22/h3-12H,1-2H3/b10-3+.
What are the key properties of [4-(tetrazol-1-yl)phenyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
[4-(tetrazol-1-yl)phenyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 352.35 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(tetrazol-1-yl)phenyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7758652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).