(2E)-1-cyclopropyl-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-2-(ethynoxymethylidene)propane-1,3-dione

C20H16Cl2N4O4 — CID 21360492

IUPAC(2E)-1-cyclopropyl-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-2-(ethynoxymethylidene)propane-1,3-dione
SMILESC#CO/C=C(/C(=O)c1ccc(Cl)c(Cn2nnn(C3CC3)c2=O)c1Cl)C(=O)C1CC1
InChIInChI=1S/C20H16Cl2N4O4/c1-2-30-10-15(18(27)11-3-4-11)19(28)13-7-8-16(21)14(17(13)22)9-25-20(29)26(24-23-25)12-5-6-12/h1,7-8,10-12H,3-6,9H2/b15-10+
InChIKeyDVQIMCUVHLQJFA-XNTDXEJSSA-N
MW447.28 g/mol
LogP2.78
Rot. Bonds8

About (2E)-1-cyclopropyl-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-2-(ethynoxymethylidene)propane-1,3-dione

(2E)-1-cyclopropyl-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-2-(ethynoxymethylidene)propane-1,3-dione (PubChem CID 21360492) has the molecular formula C20H16Cl2N4O4 and a molecular weight of 447.28 g/mol. Its IUPAC name is (2E)-1-cyclopropyl-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-2-(ethynoxymethylidene)propane-1,3-dione.

Molecular Properties

Compound Name(2E)-1-cyclopropyl-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-2-(ethynoxymethylidene)propane-1,3-dione
PubChem CID21360492
Molecular FormulaC20H16Cl2N4O4
Molecular Weight447.28 g/mol
Exact Mass446.05
IUPAC Name(2E)-1-cyclopropyl-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-2-(ethynoxymethylidene)propane-1,3-dione
SMILESC#CO/C=C(/C(=O)c1ccc(Cl)c(Cn2nnn(C3CC3)c2=O)c1Cl)C(=O)C1CC1
InChIInChI=1S/C20H16Cl2N4O4/c1-2-30-10-15(18(27)11-3-4-11)19(28)13-7-8-16(21)14(17(13)22)9-25-20(29)26(24-23-25)12-5-6-12/h1,7-8,10-12H,3-6,9H2/b15-10+
InChIKeyDVQIMCUVHLQJFA-XNTDXEJSSA-N
XLogP2.78
TPSA96.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.28
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2E)-1-cyclopropyl-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-2-(ethynoxymethylidene)propane-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-1-cyclopropyl-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-2-(ethynoxymethylidene)propane-1,3-dione?
The IUPAC name of (2E)-1-cyclopropyl-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-2-(ethynoxymethylidene)propane-1,3-dione (CID 21360492) is (2E)-1-cyclopropyl-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-2-(ethynoxymethylidene)propane-1,3-dione.
What is the SMILES notation for (2E)-1-cyclopropyl-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-2-(ethynoxymethylidene)propane-1,3-dione?
The canonical SMILES for (2E)-1-cyclopropyl-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-2-(ethynoxymethylidene)propane-1,3-dione is C#CO/C=C(/C(=O)c1ccc(Cl)c(Cn2nnn(C3CC3)c2=O)c1Cl)C(=O)C1CC1.
What is the InChIKey of (2E)-1-cyclopropyl-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-2-(ethynoxymethylidene)propane-1,3-dione?
The InChIKey is DVQIMCUVHLQJFA-XNTDXEJSSA-N. The full InChI is InChI=1S/C20H16Cl2N4O4/c1-2-30-10-15(18(27)11-3-4-11)19(28)13-7-8-16(21)14(17(13)22)9-25-20(29)26(24-23-25)12-5-6-12/h1,7-8,10-12H,3-6,9H2/b15-10+.
What are the key properties of (2E)-1-cyclopropyl-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-2-(ethynoxymethylidene)propane-1,3-dione?
(2E)-1-cyclopropyl-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-2-(ethynoxymethylidene)propane-1,3-dione has a molecular weight of 447.28 g/mol, XLogP of 2.78, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-cyclopropyl-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-2-(ethynoxymethylidene)propane-1,3-dione is sourced from PubChem (CID 21360492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).