(E)-1-(3-aminophenyl)-3-(4-pentadecylsulfanylphenyl)prop-2-en-1-one

C30H43NOS — CID 70379750

IUPAC(E)-1-(3-aminophenyl)-3-(4-pentadecylsulfanylphenyl)prop-2-en-1-one
SMILESCCCCCCCCCCCCCCCSc1ccc(/C=C/C(=O)c2cccc(N)c2)cc1
InChIInChI=1S/C30H43NOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-24-33-29-21-18-26(19-22-29)20-23-30(32)27-16-15-17-28(31)25-27/h15-23,25H,2-14,24,31H2,1H3/b23-20+
InChIKeyWIFQXIGMUUGADM-BSYVCWPDSA-N
MW465.75 g/mol
LogP9.35
Rot. Bonds18

About (E)-1-(3-aminophenyl)-3-(4-pentadecylsulfanylphenyl)prop-2-en-1-one

(E)-1-(3-aminophenyl)-3-(4-pentadecylsulfanylphenyl)prop-2-en-1-one (PubChem CID 70379750) has the molecular formula C30H43NOS and a molecular weight of 465.75 g/mol. Its IUPAC name is (E)-1-(3-aminophenyl)-3-(4-pentadecylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-aminophenyl)-3-(4-pentadecylsulfanylphenyl)prop-2-en-1-one
PubChem CID70379750
Molecular FormulaC30H43NOS
Molecular Weight465.75 g/mol
Exact Mass465.31
IUPAC Name(E)-1-(3-aminophenyl)-3-(4-pentadecylsulfanylphenyl)prop-2-en-1-one
SMILESCCCCCCCCCCCCCCCSc1ccc(/C=C/C(=O)c2cccc(N)c2)cc1
InChIInChI=1S/C30H43NOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-24-33-29-21-18-26(19-22-29)20-23-30(32)27-16-15-17-28(31)25-27/h15-23,25H,2-14,24,31H2,1H3/b23-20+
InChIKeyWIFQXIGMUUGADM-BSYVCWPDSA-N
XLogP9.35
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.75
LogP ≤ 59.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-aminophenyl)-3-(3-octylsulfanylphenyl)prop-2-en-1-one
CID 70379528
3-(4-iodophenyl)-1-(4-octylsulfanylphenyl)prop-2-en-1-one
CID 70379758
(E)-1-(4-iodophenyl)-3-(4-octylsulfanylphenyl)prop-2-en-1-one
CID 70379432
1-(3,4-dimethoxyphenyl)-3-(4-heptadecylsulfanylphenyl)prop-2-en-1-one
CID 70379306
(E)-3-(3-bromophenyl)-1-(4-heptylsulfanylphenyl)prop-2-en-1-one
CID 70379612
3-(4-henicosylsulfanylphenyl)-1-(4-heptoxyphenyl)prop-2-en-1-one
CID 70379754
1-(2,3-diethylphenyl)-3-(4-tridecylsulfanylphenyl)prop-2-en-1-one
CID 70379406
1-(4-tridecylsulfanylphenyl)-3-(3,4,5-triethylphenyl)prop-2-en-1-one
CID 70379564
1-(4-butylsulfanylphenyl)-3-(4-docosoxyphenyl)prop-2-en-1-one
CID 70379377
(E)-1-(4-tridecylsulfanylphenyl)-3-(3,4,5-triethylphenyl)prop-2-en-1-one
CID 70379558
3-(2,6-dimethylphenyl)-1-(4-dodecylsulfanylphenyl)prop-2-en-1-one
CID 70379539
(E)-3-(2,6-dimethylphenyl)-1-(4-dodecylsulfanylphenyl)prop-2-en-1-one
CID 70379531

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-aminophenyl)-3-(4-pentadecylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3-aminophenyl)-3-(4-pentadecylsulfanylphenyl)prop-2-en-1-one (CID 70379750) is (E)-1-(3-aminophenyl)-3-(4-pentadecylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-aminophenyl)-3-(4-pentadecylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3-aminophenyl)-3-(4-pentadecylsulfanylphenyl)prop-2-en-1-one is CCCCCCCCCCCCCCCSc1ccc(/C=C/C(=O)c2cccc(N)c2)cc1.
What is the InChIKey of (E)-1-(3-aminophenyl)-3-(4-pentadecylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is WIFQXIGMUUGADM-BSYVCWPDSA-N. The full InChI is InChI=1S/C30H43NOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-24-33-29-21-18-26(19-22-29)20-23-30(32)27-16-15-17-28(31)25-27/h15-23,25H,2-14,24,31H2,1H3/b23-20+.
What are the key properties of (E)-1-(3-aminophenyl)-3-(4-pentadecylsulfanylphenyl)prop-2-en-1-one?
(E)-1-(3-aminophenyl)-3-(4-pentadecylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 465.75 g/mol, XLogP of 9.35, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-aminophenyl)-3-(4-pentadecylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 70379750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).