[(7Z)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methanone

C40H37N3O4 — CID 6377925

IUPAC[(7Z)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methanone
SMILESCCOc1ccc(/C=C2/CCCC3C2=NN(C(=O)c2ccc(-c4ncc(-c5ccccc5)o4)cc2)C3c2ccc(OCC)cc2)cc1
InChIInChI=1S/C40H37N3O4/c1-3-45-33-21-13-27(14-22-33)25-32-11-8-12-35-37(32)42-43(38(35)29-19-23-34(24-20-29)46-4-2)40(44)31-17-15-30(16-18-31)39-41-26-36(47-39)28-9-6-5-7-10-28/h5-7,9-10,13-26,35,38H,3-4,8,11-12H2,1-2H3/b32-25-
InChIKeyFVHRAYIBGQJUDS-MKCFTUBBSA-N
MW623.75 g/mol
LogP9.24
Rot. Bonds9

About [(7Z)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methanone

[(7Z)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methanone (PubChem CID 6377925) has the molecular formula C40H37N3O4 and a molecular weight of 623.75 g/mol. Its IUPAC name is [(7Z)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(7Z)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methanone
PubChem CID6377925
Molecular FormulaC40H37N3O4
Molecular Weight623.75 g/mol
Exact Mass623.28
IUPAC Name[(7Z)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methanone
SMILESCCOc1ccc(/C=C2/CCCC3C2=NN(C(=O)c2ccc(-c4ncc(-c5ccccc5)o4)cc2)C3c2ccc(OCC)cc2)cc1
InChIInChI=1S/C40H37N3O4/c1-3-45-33-21-13-27(14-22-33)25-32-11-8-12-35-37(32)42-43(38(35)29-19-23-34(24-20-29)46-4-2)40(44)31-17-15-30(16-18-31)39-41-26-36(47-39)28-9-6-5-7-10-28/h5-7,9-10,13-26,35,38H,3-4,8,11-12H2,1-2H3/b32-25-
InChIKeyFVHRAYIBGQJUDS-MKCFTUBBSA-N
XLogP9.24
TPSA77.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.75
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(7Z)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(7Z)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methanone?
The IUPAC name of [(7Z)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methanone (CID 6377925) is [(7Z)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(7Z)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methanone?
The canonical SMILES for [(7Z)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methanone is CCOc1ccc(/C=C2/CCCC3C2=NN(C(=O)c2ccc(-c4ncc(-c5ccccc5)o4)cc2)C3c2ccc(OCC)cc2)cc1.
What is the InChIKey of [(7Z)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methanone?
The InChIKey is FVHRAYIBGQJUDS-MKCFTUBBSA-N. The full InChI is InChI=1S/C40H37N3O4/c1-3-45-33-21-13-27(14-22-33)25-32-11-8-12-35-37(32)42-43(38(35)29-19-23-34(24-20-29)46-4-2)40(44)31-17-15-30(16-18-31)39-41-26-36(47-39)28-9-6-5-7-10-28/h5-7,9-10,13-26,35,38H,3-4,8,11-12H2,1-2H3/b32-25-.
What are the key properties of [(7Z)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methanone?
[(7Z)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methanone has a molecular weight of 623.75 g/mol, XLogP of 9.24, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(7Z)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methanone is sourced from PubChem (CID 6377925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).