(4-aminophenyl) 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate

C30H33NO2 — CID 70455985

IUPAC(4-aminophenyl) 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate
SMILESCC(=Cc1ccc(C(=O)Oc2ccc(N)cc2)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C30H33NO2/c1-20(23-10-15-26-27(19-23)30(4,5)17-16-29(26,2)3)18-21-6-8-22(9-7-21)28(32)33-25-13-11-24(31)12-14-25/h6-15,18-19H,16-17,31H2,1-5H3
InChIKeyHHFWCBKFBVKUFM-UHFFFAOYSA-N
MW439.60 g/mol
LogP7.40
Rot. Bonds4

About (4-aminophenyl) 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate

(4-aminophenyl) 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate (PubChem CID 70455985) has the molecular formula C30H33NO2 and a molecular weight of 439.60 g/mol. Its IUPAC name is (4-aminophenyl) 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate.

Molecular Properties

Compound Name(4-aminophenyl) 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate
PubChem CID70455985
Molecular FormulaC30H33NO2
Molecular Weight439.60 g/mol
Exact Mass439.25
IUPAC Name(4-aminophenyl) 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate
SMILESCC(=Cc1ccc(C(=O)Oc2ccc(N)cc2)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C30H33NO2/c1-20(23-10-15-26-27(19-23)30(4,5)17-16-29(26,2)3)18-21-6-8-22(9-7-21)28(32)33-25-13-11-24(31)12-14-25/h6-15,18-19H,16-17,31H2,1-5H3
InChIKeyHHFWCBKFBVKUFM-UHFFFAOYSA-N
XLogP7.40
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl) 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate?
The IUPAC name of (4-aminophenyl) 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate (CID 70455985) is (4-aminophenyl) 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate.
What is the SMILES notation for (4-aminophenyl) 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate?
The canonical SMILES for (4-aminophenyl) 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate is CC(=Cc1ccc(C(=O)Oc2ccc(N)cc2)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C.
What is the InChIKey of (4-aminophenyl) 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate?
The InChIKey is HHFWCBKFBVKUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO2/c1-20(23-10-15-26-27(19-23)30(4,5)17-16-29(26,2)3)18-21-6-8-22(9-7-21)28(32)33-25-13-11-24(31)12-14-25/h6-15,18-19H,16-17,31H2,1-5H3.
What are the key properties of (4-aminophenyl) 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate?
(4-aminophenyl) 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate has a molecular weight of 439.60 g/mol, XLogP of 7.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl) 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate is sourced from PubChem (CID 70455985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).