1-[3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]prop-2-enoyl]-6-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroquinolin-2-one

C36H57NO5Si3 — CID 139623147

IUPAC1-[3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]prop-2-enoyl]-6-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroquinolin-2-one
SMILESCC(C)(C)[Si](C)(C)Oc1ccc2c(c1)CCC(=O)N2C(=O)C=Cc1ccc(O[Si](C)(C)C(C)(C)C)c(O[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C36H57NO5Si3/c1-34(2,3)43(10,11)40-28-19-20-29-27(25-28)18-23-33(39)37(29)32(38)22-17-26-16-21-30(41-44(12,13)35(4,5)6)31(24-26)42-45(14,15)36(7,8)9/h16-17,19-22,24-25H,18,23H2,1-15H3
InChIKeyKKPYRSDIVWAOAH-UHFFFAOYSA-N
MW668.11 g/mol
LogP10.36
Rot. Bonds8

About 1-[3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]prop-2-enoyl]-6-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroquinolin-2-one

1-[3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]prop-2-enoyl]-6-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroquinolin-2-one (PubChem CID 139623147) has the molecular formula C36H57NO5Si3 and a molecular weight of 668.11 g/mol. Its IUPAC name is 1-[3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]prop-2-enoyl]-6-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name1-[3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]prop-2-enoyl]-6-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroquinolin-2-one
PubChem CID139623147
Molecular FormulaC36H57NO5Si3
Molecular Weight668.11 g/mol
Exact Mass667.35
IUPAC Name1-[3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]prop-2-enoyl]-6-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroquinolin-2-one
SMILESCC(C)(C)[Si](C)(C)Oc1ccc2c(c1)CCC(=O)N2C(=O)C=Cc1ccc(O[Si](C)(C)C(C)(C)C)c(O[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C36H57NO5Si3/c1-34(2,3)43(10,11)40-28-19-20-29-27(25-28)18-23-33(39)37(29)32(38)22-17-26-16-21-30(41-44(12,13)35(4,5)6)31(24-26)42-45(14,15)36(7,8)9/h16-17,19-22,24-25H,18,23H2,1-15H3
InChIKeyKKPYRSDIVWAOAH-UHFFFAOYSA-N
XLogP10.36
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.11
LogP ≤ 510.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]prop-2-enoyl]-6-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroquinolin-2-one?
The IUPAC name of 1-[3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]prop-2-enoyl]-6-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroquinolin-2-one (CID 139623147) is 1-[3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]prop-2-enoyl]-6-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 1-[3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]prop-2-enoyl]-6-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroquinolin-2-one?
The canonical SMILES for 1-[3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]prop-2-enoyl]-6-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroquinolin-2-one is CC(C)(C)[Si](C)(C)Oc1ccc2c(c1)CCC(=O)N2C(=O)C=Cc1ccc(O[Si](C)(C)C(C)(C)C)c(O[Si](C)(C)C(C)(C)C)c1.
What is the InChIKey of 1-[3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]prop-2-enoyl]-6-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroquinolin-2-one?
The InChIKey is KKPYRSDIVWAOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H57NO5Si3/c1-34(2,3)43(10,11)40-28-19-20-29-27(25-28)18-23-33(39)37(29)32(38)22-17-26-16-21-30(41-44(12,13)35(4,5)6)31(24-26)42-45(14,15)36(7,8)9/h16-17,19-22,24-25H,18,23H2,1-15H3.
What are the key properties of 1-[3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]prop-2-enoyl]-6-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroquinolin-2-one?
1-[3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]prop-2-enoyl]-6-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroquinolin-2-one has a molecular weight of 668.11 g/mol, XLogP of 10.36, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]prop-2-enoyl]-6-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 139623147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).