(4-aminophenyl) 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)but-1-enyl]benzoate

C32H37NO2 — CID 70455135

IUPAC(4-aminophenyl) 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)but-1-enyl]benzoate
SMILESCCC(=Cc1ccc(C(=O)Oc2ccc(N)cc2)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C32H37NO2/c1-7-23(27-20-29-28(18-21(27)2)31(3,4)16-17-32(29,5)6)19-22-8-10-24(11-9-22)30(34)35-26-14-12-25(33)13-15-26/h8-15,18-20H,7,16-17,33H2,1-6H3
InChIKeyHIDJIFLKQWHKSY-UHFFFAOYSA-N
MW467.65 g/mol
LogP8.10
Rot. Bonds5

About (4-aminophenyl) 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)but-1-enyl]benzoate

(4-aminophenyl) 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)but-1-enyl]benzoate (PubChem CID 70455135) has the molecular formula C32H37NO2 and a molecular weight of 467.65 g/mol. Its IUPAC name is (4-aminophenyl) 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)but-1-enyl]benzoate.

Molecular Properties

Compound Name(4-aminophenyl) 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)but-1-enyl]benzoate
PubChem CID70455135
Molecular FormulaC32H37NO2
Molecular Weight467.65 g/mol
Exact Mass467.28
IUPAC Name(4-aminophenyl) 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)but-1-enyl]benzoate
SMILESCCC(=Cc1ccc(C(=O)Oc2ccc(N)cc2)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C32H37NO2/c1-7-23(27-20-29-28(18-21(27)2)31(3,4)16-17-32(29,5)6)19-22-8-10-24(11-9-22)30(34)35-26-14-12-25(33)13-15-26/h8-15,18-20H,7,16-17,33H2,1-6H3
InChIKeyHIDJIFLKQWHKSY-UHFFFAOYSA-N
XLogP8.10
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.65
LogP ≤ 58.10
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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Related Compounds

(4-aminophenyl) 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate
CID 20707155
(4-aminophenyl) 4-[(Z)-2-(5,5,8,8-tetramethyl-3-propyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate
CID 68534397
(4-aminophenyl) 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate
CID 70455985
(4-aminophenyl) 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate
CID 70456249
(4-aminophenyl) 4-[2-(6-butyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate
CID 70455322
diethyl 2-[[4-(4-nitrobenzoyl)oxyphenyl]methylidene]propanedioate
CID 59920502
ethyl 4-[3-[(3-iodo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)oxy]prop-1-enyl]benzoate
CID 67581750
O-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl] N,N-dimethylcarbamothioate
CID 10409258
ethyl 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate
CID 54570625
(4-methylphenyl) 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate
CID 59193574
4-aminophenol;4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
CID 70455133
(4-butoxyphenyl) 4-aminobenzoate
CID 142944256

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl) 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)but-1-enyl]benzoate?
The IUPAC name of (4-aminophenyl) 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)but-1-enyl]benzoate (CID 70455135) is (4-aminophenyl) 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)but-1-enyl]benzoate.
What is the SMILES notation for (4-aminophenyl) 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)but-1-enyl]benzoate?
The canonical SMILES for (4-aminophenyl) 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)but-1-enyl]benzoate is CCC(=Cc1ccc(C(=O)Oc2ccc(N)cc2)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.
What is the InChIKey of (4-aminophenyl) 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)but-1-enyl]benzoate?
The InChIKey is HIDJIFLKQWHKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO2/c1-7-23(27-20-29-28(18-21(27)2)31(3,4)16-17-32(29,5)6)19-22-8-10-24(11-9-22)30(34)35-26-14-12-25(33)13-15-26/h8-15,18-20H,7,16-17,33H2,1-6H3.
What are the key properties of (4-aminophenyl) 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)but-1-enyl]benzoate?
(4-aminophenyl) 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)but-1-enyl]benzoate has a molecular weight of 467.65 g/mol, XLogP of 8.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl) 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)but-1-enyl]benzoate is sourced from PubChem (CID 70455135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).