bis[1-[3-(prop-2-enoxycarbonylamino)phenyl]ethyl] carbonate

C25H28N2O7 — CID 139741048

IUPACbis[1-[3-(prop-2-enoxycarbonylamino)phenyl]ethyl] carbonate
SMILESC=CCOC(=O)Nc1cccc(C(C)OC(=O)OC(C)c2cccc(NC(=O)OCC=C)c2)c1
InChIInChI=1S/C25H28N2O7/c1-5-13-31-23(28)26-21-11-7-9-19(15-21)17(3)33-25(30)34-18(4)20-10-8-12-22(16-20)27-24(29)32-14-6-2/h5-12,15-18H,1-2,13-14H2,3-4H3,(H,26,28)(H,27,29)
InChIKeyGHUSHOLUQSCIQD-UHFFFAOYSA-N
MW468.51 g/mol
LogP6.13
Rot. Bonds10

About bis[1-[3-(prop-2-enoxycarbonylamino)phenyl]ethyl] carbonate

bis[1-[3-(prop-2-enoxycarbonylamino)phenyl]ethyl] carbonate (PubChem CID 139741048) has the molecular formula C25H28N2O7 and a molecular weight of 468.51 g/mol. Its IUPAC name is bis[1-[3-(prop-2-enoxycarbonylamino)phenyl]ethyl] carbonate.

Molecular Properties

Compound Namebis[1-[3-(prop-2-enoxycarbonylamino)phenyl]ethyl] carbonate
PubChem CID139741048
Molecular FormulaC25H28N2O7
Molecular Weight468.51 g/mol
Exact Mass468.19
IUPAC Namebis[1-[3-(prop-2-enoxycarbonylamino)phenyl]ethyl] carbonate
SMILESC=CCOC(=O)Nc1cccc(C(C)OC(=O)OC(C)c2cccc(NC(=O)OCC=C)c2)c1
InChIInChI=1S/C25H28N2O7/c1-5-13-31-23(28)26-21-11-7-9-19(15-21)17(3)33-25(30)34-18(4)20-10-8-12-22(16-20)27-24(29)32-14-6-2/h5-12,15-18H,1-2,13-14H2,3-4H3,(H,26,28)(H,27,29)
InChIKeyGHUSHOLUQSCIQD-UHFFFAOYSA-N
XLogP6.13
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.51
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl N-[3-(2-methylpropyl)phenyl]carbamate
CID 54220022
propan-2-yl N-(3-propan-2-ylphenyl)carbamate
CID 15649383
1-(3-acetamidophenyl)ethyl 3-(ethoxycarbonylamino)propanoate
CID 47076060
1-(3-acetamidophenyl)ethyl 8-oxononanoate
CID 75456297
1-(3-acetamidophenyl)ethyl 2-phenylsulfanylpropanoate
CID 86825391
methyl N-[3-(4-aminobutan-2-yl)phenyl]carbamate
CID 115004244
ethyl N-[3-(ethoxycarbonylamino)phenyl]carbamate
CID 897252
2-methylpropyl N-(3-fluorophenyl)carbamate
CID 15908281
prop-2-enyl N-[4-[[4-(prop-2-enoxycarbonylamino)phenyl]methyl]phenyl]carbamate
CID 3455881
prop-2-enyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 102027973
2-methylpropyl N-[3-(methylamino)phenyl]carbamate
CID 71219513
1-phenylethyl N-prop-2-enylcarbamate
CID 67912904

Frequently Asked Questions

What is the IUPAC name of bis[1-[3-(prop-2-enoxycarbonylamino)phenyl]ethyl] carbonate?
The IUPAC name of bis[1-[3-(prop-2-enoxycarbonylamino)phenyl]ethyl] carbonate (CID 139741048) is bis[1-[3-(prop-2-enoxycarbonylamino)phenyl]ethyl] carbonate.
What is the SMILES notation for bis[1-[3-(prop-2-enoxycarbonylamino)phenyl]ethyl] carbonate?
The canonical SMILES for bis[1-[3-(prop-2-enoxycarbonylamino)phenyl]ethyl] carbonate is C=CCOC(=O)Nc1cccc(C(C)OC(=O)OC(C)c2cccc(NC(=O)OCC=C)c2)c1.
What is the InChIKey of bis[1-[3-(prop-2-enoxycarbonylamino)phenyl]ethyl] carbonate?
The InChIKey is GHUSHOLUQSCIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O7/c1-5-13-31-23(28)26-21-11-7-9-19(15-21)17(3)33-25(30)34-18(4)20-10-8-12-22(16-20)27-24(29)32-14-6-2/h5-12,15-18H,1-2,13-14H2,3-4H3,(H,26,28)(H,27,29).
What are the key properties of bis[1-[3-(prop-2-enoxycarbonylamino)phenyl]ethyl] carbonate?
bis[1-[3-(prop-2-enoxycarbonylamino)phenyl]ethyl] carbonate has a molecular weight of 468.51 g/mol, XLogP of 6.13, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-[3-(prop-2-enoxycarbonylamino)phenyl]ethyl] carbonate is sourced from PubChem (CID 139741048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).