2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-[(E)-hex-1-enyl]-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one

C34H51F2N3O5Si2 — CID 66602473

IUPAC2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-[(E)-hex-1-enyl]-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one
SMILESCCCC/C=C/c1c(-c2ccc(OC(F)F)c(OC3CC3)c2)n(COCC[Si](C)(C)C)c2cnn(COCC[Si](C)(C)C)c(=O)c12
InChIInChI=1S/C34H51F2N3O5Si2/c1-8-9-10-11-12-27-31-28(22-37-39(33(31)40)24-42-18-20-46(5,6)7)38(23-41-17-19-45(2,3)4)32(27)25-13-16-29(44-34(35)36)30(21-25)43-26-14-15-26/h11-13,16,21-22,26,34H,8-10,14-15,17-20,23-24H2,1-7H3/b12-11+
InChIKeyTWLWRDGJAHRILW-VAWYXSNFSA-N
MW675.97 g/mol
LogP8.84
Rot. Bonds19

About 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-[(E)-hex-1-enyl]-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one

2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-[(E)-hex-1-enyl]-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one (PubChem CID 66602473) has the molecular formula C34H51F2N3O5Si2 and a molecular weight of 675.97 g/mol. Its IUPAC name is 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-[(E)-hex-1-enyl]-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one.

Molecular Properties

Compound Name2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-[(E)-hex-1-enyl]-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one
PubChem CID66602473
Molecular FormulaC34H51F2N3O5Si2
Molecular Weight675.97 g/mol
Exact Mass675.33
IUPAC Name2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-[(E)-hex-1-enyl]-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one
SMILESCCCC/C=C/c1c(-c2ccc(OC(F)F)c(OC3CC3)c2)n(COCC[Si](C)(C)C)c2cnn(COCC[Si](C)(C)C)c(=O)c12
InChIInChI=1S/C34H51F2N3O5Si2/c1-8-9-10-11-12-27-31-28(22-37-39(33(31)40)24-42-18-20-46(5,6)7)38(23-41-17-19-45(2,3)4)32(27)25-13-16-29(44-34(35)36)30(21-25)43-26-14-15-26/h11-13,16,21-22,26,34H,8-10,14-15,17-20,23-24H2,1-7H3/b12-11+
InChIKeyTWLWRDGJAHRILW-VAWYXSNFSA-N
XLogP8.84
TPSA76.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.97
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-[(E)-hex-1-enyl]-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one?
The IUPAC name of 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-[(E)-hex-1-enyl]-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one (CID 66602473) is 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-[(E)-hex-1-enyl]-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one.
What is the SMILES notation for 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-[(E)-hex-1-enyl]-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one?
The canonical SMILES for 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-[(E)-hex-1-enyl]-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one is CCCC/C=C/c1c(-c2ccc(OC(F)F)c(OC3CC3)c2)n(COCC[Si](C)(C)C)c2cnn(COCC[Si](C)(C)C)c(=O)c12.
What is the InChIKey of 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-[(E)-hex-1-enyl]-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one?
The InChIKey is TWLWRDGJAHRILW-VAWYXSNFSA-N. The full InChI is InChI=1S/C34H51F2N3O5Si2/c1-8-9-10-11-12-27-31-28(22-37-39(33(31)40)24-42-18-20-46(5,6)7)38(23-41-17-19-45(2,3)4)32(27)25-13-16-29(44-34(35)36)30(21-25)43-26-14-15-26/h11-13,16,21-22,26,34H,8-10,14-15,17-20,23-24H2,1-7H3/b12-11+.
What are the key properties of 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-[(E)-hex-1-enyl]-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one?
2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-[(E)-hex-1-enyl]-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one has a molecular weight of 675.97 g/mol, XLogP of 8.84, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-[(E)-hex-1-enyl]-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one is sourced from PubChem (CID 66602473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).