ethyl 2-(4-pyridin-4-yl-2H-pyridin-1-yl)acetate;1-(1-phenylcyclohexa-2,4-dien-1-yl)ethanone

C28H30N2O3 — CID 174997857

IUPACethyl 2-(4-pyridin-4-yl-2H-pyridin-1-yl)acetate;1-(1-phenylcyclohexa-2,4-dien-1-yl)ethanone
SMILESCC(=O)C1(c2ccccc2)C=CC=CC1.CCOC(=O)CN1C=CC(c2ccncc2)=CC1
InChIInChI=1S/C14H16N2O2.C14H14O/c1-2-18-14(17)11-16-9-5-13(6-10-16)12-3-7-15-8-4-12;1-12(15)14(10-6-3-7-11-14)13-8-4-2-5-9-13/h3-9H,2,10-11H2,1H3;2-10H,11H2,1H3
InChIKeyVQPUMWWJLZRSBZ-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.89
Rot. Bonds6

About ethyl 2-(4-pyridin-4-yl-2H-pyridin-1-yl)acetate;1-(1-phenylcyclohexa-2,4-dien-1-yl)ethanone

ethyl 2-(4-pyridin-4-yl-2H-pyridin-1-yl)acetate;1-(1-phenylcyclohexa-2,4-dien-1-yl)ethanone (PubChem CID 174997857) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is ethyl 2-(4-pyridin-4-yl-2H-pyridin-1-yl)acetate;1-(1-phenylcyclohexa-2,4-dien-1-yl)ethanone.

Molecular Properties

Compound Nameethyl 2-(4-pyridin-4-yl-2H-pyridin-1-yl)acetate;1-(1-phenylcyclohexa-2,4-dien-1-yl)ethanone
PubChem CID174997857
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Nameethyl 2-(4-pyridin-4-yl-2H-pyridin-1-yl)acetate;1-(1-phenylcyclohexa-2,4-dien-1-yl)ethanone
SMILESCC(=O)C1(c2ccccc2)C=CC=CC1.CCOC(=O)CN1C=CC(c2ccncc2)=CC1
InChIInChI=1S/C14H16N2O2.C14H14O/c1-2-18-14(17)11-16-9-5-13(6-10-16)12-3-7-15-8-4-12;1-12(15)14(10-6-3-7-11-14)13-8-4-2-5-9-13/h3-9H,2,10-11H2,1H3;2-10H,11H2,1H3
InChIKeyVQPUMWWJLZRSBZ-UHFFFAOYSA-N
XLogP4.89
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-pyridin-4-yl-2H-pyridin-1-yl)acetate;1-(1-phenylcyclohexa-2,4-dien-1-yl)ethanone?
The IUPAC name of ethyl 2-(4-pyridin-4-yl-2H-pyridin-1-yl)acetate;1-(1-phenylcyclohexa-2,4-dien-1-yl)ethanone (CID 174997857) is ethyl 2-(4-pyridin-4-yl-2H-pyridin-1-yl)acetate;1-(1-phenylcyclohexa-2,4-dien-1-yl)ethanone.
What is the SMILES notation for ethyl 2-(4-pyridin-4-yl-2H-pyridin-1-yl)acetate;1-(1-phenylcyclohexa-2,4-dien-1-yl)ethanone?
The canonical SMILES for ethyl 2-(4-pyridin-4-yl-2H-pyridin-1-yl)acetate;1-(1-phenylcyclohexa-2,4-dien-1-yl)ethanone is CC(=O)C1(c2ccccc2)C=CC=CC1.CCOC(=O)CN1C=CC(c2ccncc2)=CC1.
What is the InChIKey of ethyl 2-(4-pyridin-4-yl-2H-pyridin-1-yl)acetate;1-(1-phenylcyclohexa-2,4-dien-1-yl)ethanone?
The InChIKey is VQPUMWWJLZRSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2.C14H14O/c1-2-18-14(17)11-16-9-5-13(6-10-16)12-3-7-15-8-4-12;1-12(15)14(10-6-3-7-11-14)13-8-4-2-5-9-13/h3-9H,2,10-11H2,1H3;2-10H,11H2,1H3.
What are the key properties of ethyl 2-(4-pyridin-4-yl-2H-pyridin-1-yl)acetate;1-(1-phenylcyclohexa-2,4-dien-1-yl)ethanone?
ethyl 2-(4-pyridin-4-yl-2H-pyridin-1-yl)acetate;1-(1-phenylcyclohexa-2,4-dien-1-yl)ethanone has a molecular weight of 442.56 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-pyridin-4-yl-2H-pyridin-1-yl)acetate;1-(1-phenylcyclohexa-2,4-dien-1-yl)ethanone is sourced from PubChem (CID 174997857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).