(Z)-1-(4-acetylphenyl)-3-(4-butylphenyl)-3-(diethylamino)prop-2-en-1-one

C25H31NO2 — CID 135034192

IUPAC(Z)-1-(4-acetylphenyl)-3-(4-butylphenyl)-3-(diethylamino)prop-2-en-1-one
SMILESCCCCc1ccc(/C(=C/C(=O)c2ccc(C(C)=O)cc2)N(CC)CC)cc1
InChIInChI=1S/C25H31NO2/c1-5-8-9-20-10-12-22(13-11-20)24(26(6-2)7-3)18-25(28)23-16-14-21(15-17-23)19(4)27/h10-18H,5-9H2,1-4H3/b24-18-
InChIKeyZEDJYVHUCXVMKX-MOHJPFBDSA-N
MW377.53 g/mol
LogP5.80
Rot. Bonds10

About (Z)-1-(4-acetylphenyl)-3-(4-butylphenyl)-3-(diethylamino)prop-2-en-1-one

(Z)-1-(4-acetylphenyl)-3-(4-butylphenyl)-3-(diethylamino)prop-2-en-1-one (PubChem CID 135034192) has the molecular formula C25H31NO2 and a molecular weight of 377.53 g/mol. Its IUPAC name is (Z)-1-(4-acetylphenyl)-3-(4-butylphenyl)-3-(diethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(4-acetylphenyl)-3-(4-butylphenyl)-3-(diethylamino)prop-2-en-1-one
PubChem CID135034192
Molecular FormulaC25H31NO2
Molecular Weight377.53 g/mol
Exact Mass377.24
IUPAC Name(Z)-1-(4-acetylphenyl)-3-(4-butylphenyl)-3-(diethylamino)prop-2-en-1-one
SMILESCCCCc1ccc(/C(=C/C(=O)c2ccc(C(C)=O)cc2)N(CC)CC)cc1
InChIInChI=1S/C25H31NO2/c1-5-8-9-20-10-12-22(13-11-20)24(26(6-2)7-3)18-25(28)23-16-14-21(15-17-23)19(4)27/h10-18H,5-9H2,1-4H3/b24-18-
InChIKeyZEDJYVHUCXVMKX-MOHJPFBDSA-N
XLogP5.80
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-acetylphenyl)-3-(4-butylphenyl)-3-(diethylamino)prop-2-en-1-one?
The IUPAC name of (Z)-1-(4-acetylphenyl)-3-(4-butylphenyl)-3-(diethylamino)prop-2-en-1-one (CID 135034192) is (Z)-1-(4-acetylphenyl)-3-(4-butylphenyl)-3-(diethylamino)prop-2-en-1-one.
What is the SMILES notation for (Z)-1-(4-acetylphenyl)-3-(4-butylphenyl)-3-(diethylamino)prop-2-en-1-one?
The canonical SMILES for (Z)-1-(4-acetylphenyl)-3-(4-butylphenyl)-3-(diethylamino)prop-2-en-1-one is CCCCc1ccc(/C(=C/C(=O)c2ccc(C(C)=O)cc2)N(CC)CC)cc1.
What is the InChIKey of (Z)-1-(4-acetylphenyl)-3-(4-butylphenyl)-3-(diethylamino)prop-2-en-1-one?
The InChIKey is ZEDJYVHUCXVMKX-MOHJPFBDSA-N. The full InChI is InChI=1S/C25H31NO2/c1-5-8-9-20-10-12-22(13-11-20)24(26(6-2)7-3)18-25(28)23-16-14-21(15-17-23)19(4)27/h10-18H,5-9H2,1-4H3/b24-18-.
What are the key properties of (Z)-1-(4-acetylphenyl)-3-(4-butylphenyl)-3-(diethylamino)prop-2-en-1-one?
(Z)-1-(4-acetylphenyl)-3-(4-butylphenyl)-3-(diethylamino)prop-2-en-1-one has a molecular weight of 377.53 g/mol, XLogP of 5.80, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-acetylphenyl)-3-(4-butylphenyl)-3-(diethylamino)prop-2-en-1-one is sourced from PubChem (CID 135034192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).