butan-2-yl 3-phenylprop-2-enoate;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline

C39H36N2O2 — CID 158977081

IUPACbutan-2-yl 3-phenylprop-2-enoate;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline
SMILESCCC(C)OC(=O)C=Cc1ccccc1.Cc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C)nc3c2n1
InChIInChI=1S/C26H20N2.C13H16O2/c1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17;1-3-11(2)15-13(14)10-9-12-7-5-4-6-8-12/h3-16H,1-2H3;4-11H,3H2,1-2H3
InChIKeyJONITHFBKDCVRS-UHFFFAOYSA-N
MW564.73 g/mol
LogP9.78
Rot. Bonds6

About butan-2-yl 3-phenylprop-2-enoate;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline

butan-2-yl 3-phenylprop-2-enoate;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline (PubChem CID 158977081) has the molecular formula C39H36N2O2 and a molecular weight of 564.73 g/mol. Its IUPAC name is butan-2-yl 3-phenylprop-2-enoate;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline.

Molecular Properties

Compound Namebutan-2-yl 3-phenylprop-2-enoate;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline
PubChem CID158977081
Molecular FormulaC39H36N2O2
Molecular Weight564.73 g/mol
Exact Mass564.28
IUPAC Namebutan-2-yl 3-phenylprop-2-enoate;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline
SMILESCCC(C)OC(=O)C=Cc1ccccc1.Cc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C)nc3c2n1
InChIInChI=1S/C26H20N2.C13H16O2/c1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17;1-3-11(2)15-13(14)10-9-12-7-5-4-6-8-12/h3-16H,1-2H3;4-11H,3H2,1-2H3
InChIKeyJONITHFBKDCVRS-UHFFFAOYSA-N
XLogP9.78
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.73
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

butan-2-yl (E)-3-(3-butan-2-yloxyphenyl)prop-2-enoate
CID 130331829
1-methoxypropan-2-yl (E)-3-phenylprop-2-enoate
CID 175028652
butan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 130331827
butan-2-yl (Z)-3-phenylprop-2-enoate;N-dodecylprop-2-enamide
CID 158903845
1-chloropropyl (E)-3-phenylprop-2-enoate
CID 19931493
propan-2-yl 3-[(E)-3-phenylprop-2-enoyl]oxybutanoate
CID 69304804
butan-2-yl 3-[3-methoxy-5-(4-methoxyphenyl)phenyl]prop-2-enoate
CID 59000189
3-methylbutan-2-yl (E)-3-phenylprop-2-enoate
CID 166681148
2-[2,5-dimethyl-4-(9-methyl-4,7-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-9-methyl-4,7-diphenyl-1,10-phenanthroline
CID 59736414
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-phenylprop-2-enoate
CID 7852989
butan-2-yl (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 130331874
4-methylpentan-2-yl (E)-3-(3-aminophenyl)prop-2-enoate
CID 113290477

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 3-phenylprop-2-enoate;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline?
The IUPAC name of butan-2-yl 3-phenylprop-2-enoate;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline (CID 158977081) is butan-2-yl 3-phenylprop-2-enoate;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline.
What is the SMILES notation for butan-2-yl 3-phenylprop-2-enoate;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline?
The canonical SMILES for butan-2-yl 3-phenylprop-2-enoate;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline is CCC(C)OC(=O)C=Cc1ccccc1.Cc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C)nc3c2n1.
What is the InChIKey of butan-2-yl 3-phenylprop-2-enoate;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline?
The InChIKey is JONITHFBKDCVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2.C13H16O2/c1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17;1-3-11(2)15-13(14)10-9-12-7-5-4-6-8-12/h3-16H,1-2H3;4-11H,3H2,1-2H3.
What are the key properties of butan-2-yl 3-phenylprop-2-enoate;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline?
butan-2-yl 3-phenylprop-2-enoate;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline has a molecular weight of 564.73 g/mol, XLogP of 9.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 3-phenylprop-2-enoate;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline is sourced from PubChem (CID 158977081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).