ethane;9-propylcarbazole;(9-propylcarbazol-3-yl)methyl (E)-3-phenylprop-2-enoate

C44H50N2O2 — CID 158589869

IUPACethane;9-propylcarbazole;(9-propylcarbazol-3-yl)methyl (E)-3-phenylprop-2-enoate
SMILESCC.CC.CCCn1c2ccccc2c2cc(COC(=O)/C=C/c3ccccc3)ccc21.CCCn1c2ccccc2c2ccccc21
InChIInChI=1S/C25H23NO2.C15H15N.2C2H6/c1-2-16-26-23-11-7-6-10-21(23)22-17-20(12-14-24(22)26)18-28-25(27)15-13-19-8-4-3-5-9-19;1-2-11-16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16;2*1-2/h3-15,17H,2,16,18H2,1H3;3-10H,2,11H2,1H3;2*1-2H3/b15-13+;;;
InChIKeyHUHSUPFVDPTTEC-UWAJBHSPSA-N
MW638.90 g/mol
LogP12.22
Rot. Bonds8

About ethane;9-propylcarbazole;(9-propylcarbazol-3-yl)methyl (E)-3-phenylprop-2-enoate

ethane;9-propylcarbazole;(9-propylcarbazol-3-yl)methyl (E)-3-phenylprop-2-enoate (PubChem CID 158589869) has the molecular formula C44H50N2O2 and a molecular weight of 638.90 g/mol. Its IUPAC name is ethane;9-propylcarbazole;(9-propylcarbazol-3-yl)methyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethane;9-propylcarbazole;(9-propylcarbazol-3-yl)methyl (E)-3-phenylprop-2-enoate
PubChem CID158589869
Molecular FormulaC44H50N2O2
Molecular Weight638.90 g/mol
Exact Mass638.39
IUPAC Nameethane;9-propylcarbazole;(9-propylcarbazol-3-yl)methyl (E)-3-phenylprop-2-enoate
SMILESCC.CC.CCCn1c2ccccc2c2cc(COC(=O)/C=C/c3ccccc3)ccc21.CCCn1c2ccccc2c2ccccc21
InChIInChI=1S/C25H23NO2.C15H15N.2C2H6/c1-2-16-26-23-11-7-6-10-21(23)22-17-20(12-14-24(22)26)18-28-25(27)15-13-19-8-4-3-5-9-19;1-2-11-16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16;2*1-2/h3-15,17H,2,16,18H2,1H3;3-10H,2,11H2,1H3;2*1-2H3/b15-13+;;;
InChIKeyHUHSUPFVDPTTEC-UWAJBHSPSA-N
XLogP12.22
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.90
LogP ≤ 512.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

acetonitrile;benzyl 3-phenylprop-2-enoate
CID 174428779
(9-ethylcarbazol-3-yl)methyl N-benzylcarbamate
CID 143174353
[2-[4-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl (E)-3-phenylprop-2-enoate
CID 23251865
(5-methyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-(9-ethylcarbazol-3-yl)prop-2-enoate
CID 35240480
1-(9-propylcarbazol-3-yl)butan-1-one
CID 145412526
9-propylcarbazole-3-carbonyl iodide
CID 88957757
(2,3,4,5,6-pentadeuteriophenyl)methyl 3-phenylprop-2-enoate
CID 131878214
benzyl 3-[3-(2-amino-2-methylpropyl)phenyl]prop-2-enoate
CID 69026130
(E)-3-(4-acetylphenyl)-1-(9-butylcarbazol-3-yl)prop-2-en-1-one
CID 102199280
(9-dodecylcarbazol-3-yl)methanol
CID 151995019
propyl (E)-3-(4-benzylphenyl)prop-2-enoate
CID 158296858
benzyl (E)-3-(4-acetylphenyl)prop-2-enoate
CID 132608073

Frequently Asked Questions

What is the IUPAC name of ethane;9-propylcarbazole;(9-propylcarbazol-3-yl)methyl (E)-3-phenylprop-2-enoate?
The IUPAC name of ethane;9-propylcarbazole;(9-propylcarbazol-3-yl)methyl (E)-3-phenylprop-2-enoate (CID 158589869) is ethane;9-propylcarbazole;(9-propylcarbazol-3-yl)methyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for ethane;9-propylcarbazole;(9-propylcarbazol-3-yl)methyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for ethane;9-propylcarbazole;(9-propylcarbazol-3-yl)methyl (E)-3-phenylprop-2-enoate is CC.CC.CCCn1c2ccccc2c2cc(COC(=O)/C=C/c3ccccc3)ccc21.CCCn1c2ccccc2c2ccccc21.
What is the InChIKey of ethane;9-propylcarbazole;(9-propylcarbazol-3-yl)methyl (E)-3-phenylprop-2-enoate?
The InChIKey is HUHSUPFVDPTTEC-UWAJBHSPSA-N. The full InChI is InChI=1S/C25H23NO2.C15H15N.2C2H6/c1-2-16-26-23-11-7-6-10-21(23)22-17-20(12-14-24(22)26)18-28-25(27)15-13-19-8-4-3-5-9-19;1-2-11-16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16;2*1-2/h3-15,17H,2,16,18H2,1H3;3-10H,2,11H2,1H3;2*1-2H3/b15-13+;;;.
What are the key properties of ethane;9-propylcarbazole;(9-propylcarbazol-3-yl)methyl (E)-3-phenylprop-2-enoate?
ethane;9-propylcarbazole;(9-propylcarbazol-3-yl)methyl (E)-3-phenylprop-2-enoate has a molecular weight of 638.90 g/mol, XLogP of 12.22, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;9-propylcarbazole;(9-propylcarbazol-3-yl)methyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 158589869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).