[(3S,3aR,7Z)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone

C32H34N2O4 — CID 35216859

IUPAC[(3S,3aR,7Z)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone
SMILESCCOc1ccc(/C=C2/CCC[C@H]3C2=NN(C(=O)c2ccc(OC)cc2)[C@@H]3c2ccc(OCC)cc2)cc1
InChIInChI=1S/C32H34N2O4/c1-4-37-27-15-9-22(10-16-27)21-25-7-6-8-29-30(25)33-34(32(35)24-13-17-26(36-3)18-14-24)31(29)23-11-19-28(20-12-23)38-5-2/h9-21,29,31H,4-8H2,1-3H3/b25-21-/t29-,31+/m0/s1
InChIKeyYTCVSLAOWAOHKZ-VVJBWGQUSA-N
MW510.63 g/mol
LogP6.93
Rot. Bonds8

About [(3S,3aR,7Z)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone

[(3S,3aR,7Z)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone (PubChem CID 35216859) has the molecular formula C32H34N2O4 and a molecular weight of 510.63 g/mol. Its IUPAC name is [(3S,3aR,7Z)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(3S,3aR,7Z)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone
PubChem CID35216859
Molecular FormulaC32H34N2O4
Molecular Weight510.63 g/mol
Exact Mass510.25
IUPAC Name[(3S,3aR,7Z)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone
SMILESCCOc1ccc(/C=C2/CCC[C@H]3C2=NN(C(=O)c2ccc(OC)cc2)[C@@H]3c2ccc(OCC)cc2)cc1
InChIInChI=1S/C32H34N2O4/c1-4-37-27-15-9-22(10-16-27)21-25-7-6-8-29-30(25)33-34(32(35)24-13-17-26(36-3)18-14-24)31(29)23-11-19-28(20-12-23)38-5-2/h9-21,29,31H,4-8H2,1-3H3/b25-21-/t29-,31+/m0/s1
InChIKeyYTCVSLAOWAOHKZ-VVJBWGQUSA-N
XLogP6.93
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.63
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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

Launch Full Analysis

Related Compounds

[3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methylphenyl)methanone
CID 3350463
[(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone
CID 6274177
[(7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone
CID 6300158
[(3R,3aR,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone
CID 40733119
[(3R,3aS,7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone
CID 35215947
(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-(4-methoxyphenyl)methanone
CID 3525979
[(3R,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone
CID 6974447
1-[(3S,3aS,7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-chloroethanone
CID 7392460
1-[(7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
CID 56697609
[(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
[(3R,3aS,7Z)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-nitrophenyl)methanone
CID 97029755
[(3S,3aS,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-nitrophenyl)methanone
CID 92833229

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,7Z)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [(3S,3aR,7Z)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone (CID 35216859) is [(3S,3aR,7Z)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [(3S,3aR,7Z)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [(3S,3aR,7Z)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone is CCOc1ccc(/C=C2/CCC[C@H]3C2=NN(C(=O)c2ccc(OC)cc2)[C@@H]3c2ccc(OCC)cc2)cc1.
What is the InChIKey of [(3S,3aR,7Z)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone?
The InChIKey is YTCVSLAOWAOHKZ-VVJBWGQUSA-N. The full InChI is InChI=1S/C32H34N2O4/c1-4-37-27-15-9-22(10-16-27)21-25-7-6-8-29-30(25)33-34(32(35)24-13-17-26(36-3)18-14-24)31(29)23-11-19-28(20-12-23)38-5-2/h9-21,29,31H,4-8H2,1-3H3/b25-21-/t29-,31+/m0/s1.
What are the key properties of [(3S,3aR,7Z)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone?
[(3S,3aR,7Z)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone has a molecular weight of 510.63 g/mol, XLogP of 6.93, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,7Z)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 35216859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).