(E)-1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-[3-[(E)-3-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one

C34H48N2O2 — CID 129181379

IUPAC(E)-1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-[3-[(E)-3-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
SMILESCC1(C)CCN(C(C)(C)C)C=C1C(=O)/C=C/c1cccc(/C=C/C(=O)C2=CN(C(C)(C)C)CCC2(C)C)c1
InChIInChI=1S/C34H48N2O2/c1-31(2,3)35-20-18-33(7,8)27(23-35)29(37)16-14-25-12-11-13-26(22-25)15-17-30(38)28-24-36(32(4,5)6)21-19-34(28,9)10/h11-17,22-24H,18-21H2,1-10H3/b16-14+,17-15+
InChIKeyKAIYNTVGOBOJAH-YXLFCKQPSA-N
MW516.77 g/mol
LogP7.68
Rot. Bonds6

About (E)-1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-[3-[(E)-3-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one

(E)-1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-[3-[(E)-3-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one (PubChem CID 129181379) has the molecular formula C34H48N2O2 and a molecular weight of 516.77 g/mol. Its IUPAC name is (E)-1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-[3-[(E)-3-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-[3-[(E)-3-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
PubChem CID129181379
Molecular FormulaC34H48N2O2
Molecular Weight516.77 g/mol
Exact Mass516.37
IUPAC Name(E)-1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-[3-[(E)-3-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
SMILESCC1(C)CCN(C(C)(C)C)C=C1C(=O)/C=C/c1cccc(/C=C/C(=O)C2=CN(C(C)(C)C)CCC2(C)C)c1
InChIInChI=1S/C34H48N2O2/c1-31(2,3)35-20-18-33(7,8)27(23-35)29(37)16-14-25-12-11-13-26(22-25)15-17-30(38)28-24-36(32(4,5)6)21-19-34(28,9)10/h11-17,22-24H,18-21H2,1-10H3/b16-14+,17-15+
InChIKeyKAIYNTVGOBOJAH-YXLFCKQPSA-N
XLogP7.68
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.77
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-[3-[(E)-3-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one with MolForge

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Related Compounds

methyl 2,5-bis[(E)-3-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-oxoprop-1-enyl]benzoate
CID 129181385
(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-(2,4,6-trimethylphenyl)methanone
CID 129181407
1-tert-butyl-5-(1-fluoroethenyl)-4,4-dimethyl-2,3-dihydropyridine
CID 167113821
(E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 144774550
1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-8-iodooctan-1-one
CID 166978094
(E)-1-(2-methylphenyl)-3-[3-[(E)-3-(2-methylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 58692940
1-tert-butyl-N-[8-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-8-oxooctyl]-4,4-dimethyl-2,3-dihydropyridine-5-carboxamide
CID 157113815
1-(4-tert-butylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 5097117
(Z)-1-(4-tert-butylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 92959069
1-naphthalen-2-yl-3-[3-(3-naphthalen-2-yl-3-oxoprop-1-enyl)phenyl]prop-2-en-1-one
CID 5009926
3-[3-[3-[2-(4-acetylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 74428920
(E)-3-[3-[(E)-3-[2-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid
CID 44818666

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-[3-[(E)-3-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-[3-[(E)-3-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one (CID 129181379) is (E)-1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-[3-[(E)-3-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-[3-[(E)-3-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-[3-[(E)-3-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one is CC1(C)CCN(C(C)(C)C)C=C1C(=O)/C=C/c1cccc(/C=C/C(=O)C2=CN(C(C)(C)C)CCC2(C)C)c1.
What is the InChIKey of (E)-1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-[3-[(E)-3-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one?
The InChIKey is KAIYNTVGOBOJAH-YXLFCKQPSA-N. The full InChI is InChI=1S/C34H48N2O2/c1-31(2,3)35-20-18-33(7,8)27(23-35)29(37)16-14-25-12-11-13-26(22-25)15-17-30(38)28-24-36(32(4,5)6)21-19-34(28,9)10/h11-17,22-24H,18-21H2,1-10H3/b16-14+,17-15+.
What are the key properties of (E)-1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-[3-[(E)-3-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one?
(E)-1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-[3-[(E)-3-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one has a molecular weight of 516.77 g/mol, XLogP of 7.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-[3-[(E)-3-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 129181379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).