1-[4,4-dimethyl-1-[1-(2-prop-1-enylcyclohexa-1,3-dien-1-yl)ethenyl]-2,3-dihydropyridin-5-yl]propan-1-one

C21H29NO — CID 123650333

IUPAC1-[4,4-dimethyl-1-[1-(2-prop-1-enylcyclohexa-1,3-dien-1-yl)ethenyl]-2,3-dihydropyridin-5-yl]propan-1-one
SMILESC=C(C1=C(C=CC)C=CCC1)N1C=C(C(=O)CC)C(C)(C)CC1
InChIInChI=1S/C21H29NO/c1-6-10-17-11-8-9-12-18(17)16(3)22-14-13-21(4,5)19(15-22)20(23)7-2/h6,8,10-11,15H,3,7,9,12-14H2,1-2,4-5H3
InChIKeyKQWHPQNCQJBWBT-UHFFFAOYSA-N
MW311.47 g/mol
LogP5.32
Rot. Bonds5

About 1-[4,4-dimethyl-1-[1-(2-prop-1-enylcyclohexa-1,3-dien-1-yl)ethenyl]-2,3-dihydropyridin-5-yl]propan-1-one

1-[4,4-dimethyl-1-[1-(2-prop-1-enylcyclohexa-1,3-dien-1-yl)ethenyl]-2,3-dihydropyridin-5-yl]propan-1-one (PubChem CID 123650333) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is 1-[4,4-dimethyl-1-[1-(2-prop-1-enylcyclohexa-1,3-dien-1-yl)ethenyl]-2,3-dihydropyridin-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[4,4-dimethyl-1-[1-(2-prop-1-enylcyclohexa-1,3-dien-1-yl)ethenyl]-2,3-dihydropyridin-5-yl]propan-1-one
PubChem CID123650333
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC Name1-[4,4-dimethyl-1-[1-(2-prop-1-enylcyclohexa-1,3-dien-1-yl)ethenyl]-2,3-dihydropyridin-5-yl]propan-1-one
SMILESC=C(C1=C(C=CC)C=CCC1)N1C=C(C(=O)CC)C(C)(C)CC1
InChIInChI=1S/C21H29NO/c1-6-10-17-11-8-9-12-18(17)16(3)22-14-13-21(4,5)19(15-22)20(23)7-2/h6,8,10-11,15H,3,7,9,12-14H2,1-2,4-5H3
InChIKeyKQWHPQNCQJBWBT-UHFFFAOYSA-N
XLogP5.32
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.47
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4,4-dimethyl-1-[1-(2-prop-1-enylcyclohexa-1,3-dien-1-yl)ethenyl]-2,3-dihydropyridin-5-yl]propan-1-one?
The IUPAC name of 1-[4,4-dimethyl-1-[1-(2-prop-1-enylcyclohexa-1,3-dien-1-yl)ethenyl]-2,3-dihydropyridin-5-yl]propan-1-one (CID 123650333) is 1-[4,4-dimethyl-1-[1-(2-prop-1-enylcyclohexa-1,3-dien-1-yl)ethenyl]-2,3-dihydropyridin-5-yl]propan-1-one.
What is the SMILES notation for 1-[4,4-dimethyl-1-[1-(2-prop-1-enylcyclohexa-1,3-dien-1-yl)ethenyl]-2,3-dihydropyridin-5-yl]propan-1-one?
The canonical SMILES for 1-[4,4-dimethyl-1-[1-(2-prop-1-enylcyclohexa-1,3-dien-1-yl)ethenyl]-2,3-dihydropyridin-5-yl]propan-1-one is C=C(C1=C(C=CC)C=CCC1)N1C=C(C(=O)CC)C(C)(C)CC1.
What is the InChIKey of 1-[4,4-dimethyl-1-[1-(2-prop-1-enylcyclohexa-1,3-dien-1-yl)ethenyl]-2,3-dihydropyridin-5-yl]propan-1-one?
The InChIKey is KQWHPQNCQJBWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO/c1-6-10-17-11-8-9-12-18(17)16(3)22-14-13-21(4,5)19(15-22)20(23)7-2/h6,8,10-11,15H,3,7,9,12-14H2,1-2,4-5H3.
What are the key properties of 1-[4,4-dimethyl-1-[1-(2-prop-1-enylcyclohexa-1,3-dien-1-yl)ethenyl]-2,3-dihydropyridin-5-yl]propan-1-one?
1-[4,4-dimethyl-1-[1-(2-prop-1-enylcyclohexa-1,3-dien-1-yl)ethenyl]-2,3-dihydropyridin-5-yl]propan-1-one has a molecular weight of 311.47 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-dimethyl-1-[1-(2-prop-1-enylcyclohexa-1,3-dien-1-yl)ethenyl]-2,3-dihydropyridin-5-yl]propan-1-one is sourced from PubChem (CID 123650333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).