ethane;7-ethyl-3-(4-ethylphenyl)chromen-2-one;2-ethyl-5-(4-ethylphenyl)pyrimidine

C37H46N2O2 — CID 161002487

IUPACethane;7-ethyl-3-(4-ethylphenyl)chromen-2-one;2-ethyl-5-(4-ethylphenyl)pyrimidine
SMILESCC.CC.CCc1ccc(-c2cc3ccc(CC)cc3oc2=O)cc1.CCc1ccc(-c2cnc(CC)nc2)cc1
InChIInChI=1S/C19H18O2.C14H16N2.2C2H6/c1-3-13-5-8-15(9-6-13)17-12-16-10-7-14(4-2)11-18(16)21-19(17)20;1-3-11-5-7-12(8-6-11)13-9-15-14(4-2)16-10-13;2*1-2/h5-12H,3-4H2,1-2H3;5-10H,3-4H2,1-2H3;2*1-2H3
InChIKeyTWBHYVQLJWAXOV-UHFFFAOYSA-N
MW550.79 g/mol
LogP9.91
Rot. Bonds6

About ethane;7-ethyl-3-(4-ethylphenyl)chromen-2-one;2-ethyl-5-(4-ethylphenyl)pyrimidine

ethane;7-ethyl-3-(4-ethylphenyl)chromen-2-one;2-ethyl-5-(4-ethylphenyl)pyrimidine (PubChem CID 161002487) has the molecular formula C37H46N2O2 and a molecular weight of 550.79 g/mol. Its IUPAC name is ethane;7-ethyl-3-(4-ethylphenyl)chromen-2-one;2-ethyl-5-(4-ethylphenyl)pyrimidine.

Molecular Properties

Compound Nameethane;7-ethyl-3-(4-ethylphenyl)chromen-2-one;2-ethyl-5-(4-ethylphenyl)pyrimidine
PubChem CID161002487
Molecular FormulaC37H46N2O2
Molecular Weight550.79 g/mol
Exact Mass550.36
IUPAC Nameethane;7-ethyl-3-(4-ethylphenyl)chromen-2-one;2-ethyl-5-(4-ethylphenyl)pyrimidine
SMILESCC.CC.CCc1ccc(-c2cc3ccc(CC)cc3oc2=O)cc1.CCc1ccc(-c2cnc(CC)nc2)cc1
InChIInChI=1S/C19H18O2.C14H16N2.2C2H6/c1-3-13-5-8-15(9-6-13)17-12-16-10-7-14(4-2)11-18(16)21-19(17)20;1-3-11-5-7-12(8-6-11)13-9-15-14(4-2)16-10-13;2*1-2/h5-12H,3-4H2,1-2H3;5-10H,3-4H2,1-2H3;2*1-2H3
InChIKeyTWBHYVQLJWAXOV-UHFFFAOYSA-N
XLogP9.91
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.79
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-ethyl-3-propan-2-ylchromen-2-one
CID 176948949
7-[3-hydroxy-5-[2-oxo-3-(4-pentylphenyl)chromen-7-yl]pentyl]-3-(4-pentylphenyl)chromen-2-one
CID 153454826
3-(2,4-diethylphenyl)-7-hydroxychromen-2-one
CID 126606459
7-(3-hydroxypropyl)-3-(4-methoxyphenyl)chromen-2-one
CID 58402410
7-(3-hydroxypentyl)-3-phenylchromen-2-one
CID 146412094
3-(1-aminoethyl)-7-ethylchromen-2-one
CID 91523743
7-(diethylamino)-3-pyridin-1-ium-4-ylchromen-2-one;ethane
CID 142382157
3-(4-butoxyphenyl)-7-(hydroxymethoxy)chromen-2-one
CID 126606414
7-methyl-3-(4-sulfanylphenyl)chromen-2-one
CID 90146912
3-(4-chlorophenyl)-7-methylchromen-2-one
CID 95049008
7-butyl-3-(2-methylimidazo[1,2-a]pyridin-6-yl)chromen-2-one
CID 118041632
[2-oxo-3-(4-pentylphenyl)chromen-7-yl] acetate
CID 126596683

Frequently Asked Questions

What is the IUPAC name of ethane;7-ethyl-3-(4-ethylphenyl)chromen-2-one;2-ethyl-5-(4-ethylphenyl)pyrimidine?
The IUPAC name of ethane;7-ethyl-3-(4-ethylphenyl)chromen-2-one;2-ethyl-5-(4-ethylphenyl)pyrimidine (CID 161002487) is ethane;7-ethyl-3-(4-ethylphenyl)chromen-2-one;2-ethyl-5-(4-ethylphenyl)pyrimidine.
What is the SMILES notation for ethane;7-ethyl-3-(4-ethylphenyl)chromen-2-one;2-ethyl-5-(4-ethylphenyl)pyrimidine?
The canonical SMILES for ethane;7-ethyl-3-(4-ethylphenyl)chromen-2-one;2-ethyl-5-(4-ethylphenyl)pyrimidine is CC.CC.CCc1ccc(-c2cc3ccc(CC)cc3oc2=O)cc1.CCc1ccc(-c2cnc(CC)nc2)cc1.
What is the InChIKey of ethane;7-ethyl-3-(4-ethylphenyl)chromen-2-one;2-ethyl-5-(4-ethylphenyl)pyrimidine?
The InChIKey is TWBHYVQLJWAXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O2.C14H16N2.2C2H6/c1-3-13-5-8-15(9-6-13)17-12-16-10-7-14(4-2)11-18(16)21-19(17)20;1-3-11-5-7-12(8-6-11)13-9-15-14(4-2)16-10-13;2*1-2/h5-12H,3-4H2,1-2H3;5-10H,3-4H2,1-2H3;2*1-2H3.
What are the key properties of ethane;7-ethyl-3-(4-ethylphenyl)chromen-2-one;2-ethyl-5-(4-ethylphenyl)pyrimidine?
ethane;7-ethyl-3-(4-ethylphenyl)chromen-2-one;2-ethyl-5-(4-ethylphenyl)pyrimidine has a molecular weight of 550.79 g/mol, XLogP of 9.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-ethyl-3-(4-ethylphenyl)chromen-2-one;2-ethyl-5-(4-ethylphenyl)pyrimidine is sourced from PubChem (CID 161002487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).