(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-(4-methoxyphenyl)methanone

C28H26N2O2 — CID 3525979

IUPAC(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2N=C3C(=Cc4ccccc4)CCCC3C2c2ccccc2)cc1
InChIInChI=1S/C28H26N2O2/c1-32-24-17-15-22(16-18-24)28(31)30-27(21-11-6-3-7-12-21)25-14-8-13-23(26(25)29-30)19-20-9-4-2-5-10-20/h2-7,9-12,15-19,25,27H,8,13-14H2,1H3
InChIKeyMAEVEGQVHKULCU-UHFFFAOYSA-N
MW422.53 g/mol
LogP6.13
Rot. Bonds4

About (7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-(4-methoxyphenyl)methanone

(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-(4-methoxyphenyl)methanone (PubChem CID 3525979) has the molecular formula C28H26N2O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is (7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-(4-methoxyphenyl)methanone
PubChem CID3525979
Molecular FormulaC28H26N2O2
Molecular Weight422.53 g/mol
Exact Mass422.20
IUPAC Name(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2N=C3C(=Cc4ccccc4)CCCC3C2c2ccccc2)cc1
InChIInChI=1S/C28H26N2O2/c1-32-24-17-15-22(16-18-24)28(31)30-27(21-11-6-3-7-12-21)25-14-8-13-23(26(25)29-30)19-20-9-4-2-5-10-20/h2-7,9-12,15-19,25,27H,8,13-14H2,1H3
InChIKeyMAEVEGQVHKULCU-UHFFFAOYSA-N
XLogP6.13
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-(4-methoxyphenyl)methanone?
The IUPAC name of (7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-(4-methoxyphenyl)methanone (CID 3525979) is (7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-(4-methoxyphenyl)methanone.
What is the SMILES notation for (7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-(4-methoxyphenyl)methanone?
The canonical SMILES for (7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2N=C3C(=Cc4ccccc4)CCCC3C2c2ccccc2)cc1.
What is the InChIKey of (7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-(4-methoxyphenyl)methanone?
The InChIKey is MAEVEGQVHKULCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O2/c1-32-24-17-15-22(16-18-24)28(31)30-27(21-11-6-3-7-12-21)25-14-8-13-23(26(25)29-30)19-20-9-4-2-5-10-20/h2-7,9-12,15-19,25,27H,8,13-14H2,1H3.
What are the key properties of (7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-(4-methoxyphenyl)methanone?
(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-(4-methoxyphenyl)methanone has a molecular weight of 422.53 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-(4-methoxyphenyl)methanone is sourced from PubChem (CID 3525979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).