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

C20H20Cl2N4O4 — CID 12993709

IUPAC(2Z)-1-cyclopropyl-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-2-(ethoxymethylidene)propane-1,3-dione
SMILESCCO/C=C(\C(=O)c1ccc(Cl)c(Cn2nnn(C3CC3)c2=O)c1Cl)C(=O)C1CC1
InChIInChI=1S/C20H20Cl2N4O4/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/h7-8,10-12H,2-6,9H2,1H3/b15-10-
InChIKeyBGVQQLFIQPNJCQ-GDNBJRDFSA-N
MW451.31 g/mol
LogP3.21
Rot. Bonds9

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

(2Z)-1-cyclopropyl-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-2-(ethoxymethylidene)propane-1,3-dione (PubChem CID 12993709) has the molecular formula C20H20Cl2N4O4 and a molecular weight of 451.31 g/mol. Its IUPAC name is (2Z)-1-cyclopropyl-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-2-(ethoxymethylidene)propane-1,3-dione.

Molecular Properties

Compound Name(2Z)-1-cyclopropyl-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-2-(ethoxymethylidene)propane-1,3-dione
PubChem CID12993709
Molecular FormulaC20H20Cl2N4O4
Molecular Weight451.31 g/mol
Exact Mass450.09
IUPAC Name(2Z)-1-cyclopropyl-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-2-(ethoxymethylidene)propane-1,3-dione
SMILESCCO/C=C(\C(=O)c1ccc(Cl)c(Cn2nnn(C3CC3)c2=O)c1Cl)C(=O)C1CC1
InChIInChI=1S/C20H20Cl2N4O4/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/h7-8,10-12H,2-6,9H2,1H3/b15-10-
InChIKeyBGVQQLFIQPNJCQ-GDNBJRDFSA-N
XLogP3.21
TPSA96.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.31
LogP ≤ 53.21
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'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-1-cyclopropyl-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-2-(ethoxymethylidene)propane-1,3-dione?
The IUPAC name of (2Z)-1-cyclopropyl-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-2-(ethoxymethylidene)propane-1,3-dione (CID 12993709) is (2Z)-1-cyclopropyl-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-2-(ethoxymethylidene)propane-1,3-dione.
What is the SMILES notation for (2Z)-1-cyclopropyl-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-2-(ethoxymethylidene)propane-1,3-dione?
The canonical SMILES for (2Z)-1-cyclopropyl-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-2-(ethoxymethylidene)propane-1,3-dione is CCO/C=C(\C(=O)c1ccc(Cl)c(Cn2nnn(C3CC3)c2=O)c1Cl)C(=O)C1CC1.
What is the InChIKey of (2Z)-1-cyclopropyl-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-2-(ethoxymethylidene)propane-1,3-dione?
The InChIKey is BGVQQLFIQPNJCQ-GDNBJRDFSA-N. The full InChI is InChI=1S/C20H20Cl2N4O4/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/h7-8,10-12H,2-6,9H2,1H3/b15-10-.
What are the key properties of (2Z)-1-cyclopropyl-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-2-(ethoxymethylidene)propane-1,3-dione?
(2Z)-1-cyclopropyl-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-2-(ethoxymethylidene)propane-1,3-dione has a molecular weight of 451.31 g/mol, XLogP of 3.21, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-1-cyclopropyl-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-2-(ethoxymethylidene)propane-1,3-dione is sourced from PubChem (CID 12993709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).