4-[(E)-2-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]-N-(2H-tetrazol-5-yl)benzamide

C25H29N5O — CID 13241085

IUPAC4-[(E)-2-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESC/C(=C\c1ccc(C(=O)Nc2nn[nH]n2)cc1)c1ccc2c(c1)C(C)(C)C(C)C2(C)C
InChIInChI=1S/C25H29N5O/c1-15(19-11-12-20-21(14-19)25(5,6)16(2)24(20,3)4)13-17-7-9-18(10-8-17)22(31)26-23-27-29-30-28-23/h7-14,16H,1-6H3,(H2,26,27,28,29,30,31)/b15-13+
InChIKeyPRJDLNDRGWKKOP-FYWRMAATSA-N
MW415.54 g/mol
LogP5.22
Rot. Bonds4

About 4-[(E)-2-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]-N-(2H-tetrazol-5-yl)benzamide

4-[(E)-2-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 13241085) has the molecular formula C25H29N5O and a molecular weight of 415.54 g/mol. Its IUPAC name is 4-[(E)-2-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[(E)-2-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID13241085
Molecular FormulaC25H29N5O
Molecular Weight415.54 g/mol
Exact Mass415.24
IUPAC Name4-[(E)-2-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESC/C(=C\c1ccc(C(=O)Nc2nn[nH]n2)cc1)c1ccc2c(c1)C(C)(C)C(C)C2(C)C
InChIInChI=1S/C25H29N5O/c1-15(19-11-12-20-21(14-19)25(5,6)16(2)24(20,3)4)13-17-7-9-18(10-8-17)22(31)26-23-27-29-30-28-23/h7-14,16H,1-6H3,(H2,26,27,28,29,30,31)/b15-13+
InChIKeyPRJDLNDRGWKKOP-FYWRMAATSA-N
XLogP5.22
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.54
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[(E)-2-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]-N-(2H-tetrazol-5-yl)benzamide (CID 13241085) is 4-[(E)-2-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[(E)-2-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[(E)-2-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]-N-(2H-tetrazol-5-yl)benzamide is C/C(=C\c1ccc(C(=O)Nc2nn[nH]n2)cc1)c1ccc2c(c1)C(C)(C)C(C)C2(C)C.
What is the InChIKey of 4-[(E)-2-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is PRJDLNDRGWKKOP-FYWRMAATSA-N. The full InChI is InChI=1S/C25H29N5O/c1-15(19-11-12-20-21(14-19)25(5,6)16(2)24(20,3)4)13-17-7-9-18(10-8-17)22(31)26-23-27-29-30-28-23/h7-14,16H,1-6H3,(H2,26,27,28,29,30,31)/b15-13+.
What are the key properties of 4-[(E)-2-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[(E)-2-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 415.54 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 13241085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).