(E)-3-(3-aminophenyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one

C24H29NO — CID 52946326

IUPAC(E)-3-(3-aminophenyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one
SMILESCc1cc2c(cc1C(=O)/C=C/c1cccc(N)c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C24H29NO/c1-16-13-20-21(24(4,5)12-11-23(20,2)3)15-19(16)22(26)10-9-17-7-6-8-18(25)14-17/h6-10,13-15H,11-12,25H2,1-5H3/b10-9+
InChIKeyDDIAZMVKXFQOBS-MDZDMXLPSA-N
MW347.50 g/mol
LogP5.82
Rot. Bonds3

About (E)-3-(3-aminophenyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one

(E)-3-(3-aminophenyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one (PubChem CID 52946326) has the molecular formula C24H29NO and a molecular weight of 347.50 g/mol. Its IUPAC name is (E)-3-(3-aminophenyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-aminophenyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one
PubChem CID52946326
Molecular FormulaC24H29NO
Molecular Weight347.50 g/mol
Exact Mass347.22
IUPAC Name(E)-3-(3-aminophenyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one
SMILESCc1cc2c(cc1C(=O)/C=C/c1cccc(N)c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C24H29NO/c1-16-13-20-21(24(4,5)12-11-23(20,2)3)15-19(16)22(26)10-9-17-7-6-8-18(25)14-17/h6-10,13-15H,11-12,25H2,1-5H3/b10-9+
InChIKeyDDIAZMVKXFQOBS-MDZDMXLPSA-N
XLogP5.82
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.50
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-aminophenyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-aminophenyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one (CID 52946326) is (E)-3-(3-aminophenyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-aminophenyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-aminophenyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one is Cc1cc2c(cc1C(=O)/C=C/c1cccc(N)c1)C(C)(C)CCC2(C)C.
What is the InChIKey of (E)-3-(3-aminophenyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one?
The InChIKey is DDIAZMVKXFQOBS-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H29NO/c1-16-13-20-21(24(4,5)12-11-23(20,2)3)15-19(16)22(26)10-9-17-7-6-8-18(25)14-17/h6-10,13-15H,11-12,25H2,1-5H3/b10-9+.
What are the key properties of (E)-3-(3-aminophenyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one?
(E)-3-(3-aminophenyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one has a molecular weight of 347.50 g/mol, XLogP of 5.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-aminophenyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 52946326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).