5-[3-pyridin-4-yl-1-[4-[4-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenoxy]butoxy]phenyl]pyrazol-4-yl]-2,3-dihydroinden-1-one

C40H41N3O5 — CID 135175490

IUPAC5-[3-pyridin-4-yl-1-[4-[4-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenoxy]butoxy]phenyl]pyrazol-4-yl]-2,3-dihydroinden-1-one
SMILESCC1(C)OC(c2cccc(OCCCCOc3ccc(-n4cc(-c5ccc6c(c5)CCC6=O)c(-c5ccncc5)n4)cc3)c2)OC1(C)C
InChIInChI=1S/C40H41N3O5/c1-39(2)40(3,4)48-38(47-39)30-8-7-9-33(25-30)46-23-6-5-22-45-32-14-12-31(13-15-32)43-26-35(37(42-43)27-18-20-41-21-19-27)29-10-16-34-28(24-29)11-17-36(34)44/h7-10,12-16,18-21,24-26,38H,5-6,11,17,22-23H2,1-4H3
InChIKeyCZIZBFJNSFJWRO-UHFFFAOYSA-N
MW643.78 g/mol
LogP8.57
Rot. Bonds11

About 5-[3-pyridin-4-yl-1-[4-[4-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenoxy]butoxy]phenyl]pyrazol-4-yl]-2,3-dihydroinden-1-one

5-[3-pyridin-4-yl-1-[4-[4-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenoxy]butoxy]phenyl]pyrazol-4-yl]-2,3-dihydroinden-1-one (PubChem CID 135175490) has the molecular formula C40H41N3O5 and a molecular weight of 643.78 g/mol. Its IUPAC name is 5-[3-pyridin-4-yl-1-[4-[4-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenoxy]butoxy]phenyl]pyrazol-4-yl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5-[3-pyridin-4-yl-1-[4-[4-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenoxy]butoxy]phenyl]pyrazol-4-yl]-2,3-dihydroinden-1-one
PubChem CID135175490
Molecular FormulaC40H41N3O5
Molecular Weight643.78 g/mol
Exact Mass643.30
IUPAC Name5-[3-pyridin-4-yl-1-[4-[4-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenoxy]butoxy]phenyl]pyrazol-4-yl]-2,3-dihydroinden-1-one
SMILESCC1(C)OC(c2cccc(OCCCCOc3ccc(-n4cc(-c5ccc6c(c5)CCC6=O)c(-c5ccncc5)n4)cc3)c2)OC1(C)C
InChIInChI=1S/C40H41N3O5/c1-39(2)40(3,4)48-38(47-39)30-8-7-9-33(25-30)46-23-6-5-22-45-32-14-12-31(13-15-32)43-26-35(37(42-43)27-18-20-41-21-19-27)29-10-16-34-28(24-29)11-17-36(34)44/h7-10,12-16,18-21,24-26,38H,5-6,11,17,22-23H2,1-4H3
InChIKeyCZIZBFJNSFJWRO-UHFFFAOYSA-N
XLogP8.57
TPSA84.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.78
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-pyridin-4-yl-1-[4-[4-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenoxy]butoxy]phenyl]pyrazol-4-yl]-2,3-dihydroinden-1-one?
The IUPAC name of 5-[3-pyridin-4-yl-1-[4-[4-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenoxy]butoxy]phenyl]pyrazol-4-yl]-2,3-dihydroinden-1-one (CID 135175490) is 5-[3-pyridin-4-yl-1-[4-[4-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenoxy]butoxy]phenyl]pyrazol-4-yl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 5-[3-pyridin-4-yl-1-[4-[4-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenoxy]butoxy]phenyl]pyrazol-4-yl]-2,3-dihydroinden-1-one?
The canonical SMILES for 5-[3-pyridin-4-yl-1-[4-[4-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenoxy]butoxy]phenyl]pyrazol-4-yl]-2,3-dihydroinden-1-one is CC1(C)OC(c2cccc(OCCCCOc3ccc(-n4cc(-c5ccc6c(c5)CCC6=O)c(-c5ccncc5)n4)cc3)c2)OC1(C)C.
What is the InChIKey of 5-[3-pyridin-4-yl-1-[4-[4-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenoxy]butoxy]phenyl]pyrazol-4-yl]-2,3-dihydroinden-1-one?
The InChIKey is CZIZBFJNSFJWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41N3O5/c1-39(2)40(3,4)48-38(47-39)30-8-7-9-33(25-30)46-23-6-5-22-45-32-14-12-31(13-15-32)43-26-35(37(42-43)27-18-20-41-21-19-27)29-10-16-34-28(24-29)11-17-36(34)44/h7-10,12-16,18-21,24-26,38H,5-6,11,17,22-23H2,1-4H3.
What are the key properties of 5-[3-pyridin-4-yl-1-[4-[4-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenoxy]butoxy]phenyl]pyrazol-4-yl]-2,3-dihydroinden-1-one?
5-[3-pyridin-4-yl-1-[4-[4-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenoxy]butoxy]phenyl]pyrazol-4-yl]-2,3-dihydroinden-1-one has a molecular weight of 643.78 g/mol, XLogP of 8.57, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-pyridin-4-yl-1-[4-[4-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenoxy]butoxy]phenyl]pyrazol-4-yl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 135175490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).