4-[(E)-2-(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-N-(2H-tetrazol-5-yl)benzamide

C28H35N5O — CID 13241087

IUPAC4-[(E)-2-(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESC/C(=C\c1ccc(C(=O)Nc2nn[nH]n2)cc1)c1cc2c(cc1C(C)C)C(C)(C)CCC2(C)C
InChIInChI=1S/C28H35N5O/c1-17(2)21-15-23-24(28(6,7)13-12-27(23,4)5)16-22(21)18(3)14-19-8-10-20(11-9-19)25(34)29-26-30-32-33-31-26/h8-11,14-17H,12-13H2,1-7H3,(H2,29,30,31,32,33,34)/b18-14+
InChIKeyUDPCQJQADQRKNM-NBVRZTHBSA-N
MW457.62 g/mol
LogP6.48
Rot. Bonds5

About 4-[(E)-2-(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-N-(2H-tetrazol-5-yl)benzamide

4-[(E)-2-(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 13241087) has the molecular formula C28H35N5O and a molecular weight of 457.62 g/mol. Its IUPAC name is 4-[(E)-2-(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[(E)-2-(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID13241087
Molecular FormulaC28H35N5O
Molecular Weight457.62 g/mol
Exact Mass457.28
IUPAC Name4-[(E)-2-(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESC/C(=C\c1ccc(C(=O)Nc2nn[nH]n2)cc1)c1cc2c(cc1C(C)C)C(C)(C)CCC2(C)C
InChIInChI=1S/C28H35N5O/c1-17(2)21-15-23-24(28(6,7)13-12-27(23,4)5)16-22(21)18(3)14-19-8-10-20(11-9-19)25(34)29-26-30-32-33-31-26/h8-11,14-17H,12-13H2,1-7H3,(H2,29,30,31,32,33,34)/b18-14+
InChIKeyUDPCQJQADQRKNM-NBVRZTHBSA-N
XLogP6.48
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.62
LogP ≤ 56.48
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-(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[(E)-2-(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-N-(2H-tetrazol-5-yl)benzamide (CID 13241087) is 4-[(E)-2-(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[(E)-2-(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[(E)-2-(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-N-(2H-tetrazol-5-yl)benzamide is C/C(=C\c1ccc(C(=O)Nc2nn[nH]n2)cc1)c1cc2c(cc1C(C)C)C(C)(C)CCC2(C)C.
What is the InChIKey of 4-[(E)-2-(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is UDPCQJQADQRKNM-NBVRZTHBSA-N. The full InChI is InChI=1S/C28H35N5O/c1-17(2)21-15-23-24(28(6,7)13-12-27(23,4)5)16-22(21)18(3)14-19-8-10-20(11-9-19)25(34)29-26-30-32-33-31-26/h8-11,14-17H,12-13H2,1-7H3,(H2,29,30,31,32,33,34)/b18-14+.
What are the key properties of 4-[(E)-2-(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[(E)-2-(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 457.62 g/mol, XLogP of 6.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 13241087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).