propan-2-yl 2-[(7R,9R)-7-[2-[2-(4-fluorophenyl)-4-formyl-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-6,10-dioxaspiro[4.5]decan-9-yl]acetate

C35H42FNO5 — CID 89204424

IUPACpropan-2-yl 2-[(7R,9R)-7-[2-[2-(4-fluorophenyl)-4-formyl-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-6,10-dioxaspiro[4.5]decan-9-yl]acetate
SMILESCC(C)OC(=O)C[C@H]1C[C@@H](CCn2c(-c3ccc(F)cc3)c(-c3ccccc3)c(C=O)c2C(C)C)OC2(CCCC2)O1
InChIInChI=1S/C35H42FNO5/c1-23(2)33-30(22-38)32(25-10-6-5-7-11-25)34(26-12-14-27(36)15-13-26)37(33)19-16-28-20-29(21-31(39)40-24(3)4)42-35(41-28)17-8-9-18-35/h5-7,10-15,22-24,28-29H,8-9,16-21H2,1-4H3/t28-,29-/m1/s1
InChIKeyDPBVFNGGAJJWPY-FQLXRVMXSA-N
MW575.72 g/mol
LogP8.07
Rot. Bonds10

About propan-2-yl 2-[(7R,9R)-7-[2-[2-(4-fluorophenyl)-4-formyl-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-6,10-dioxaspiro[4.5]decan-9-yl]acetate

propan-2-yl 2-[(7R,9R)-7-[2-[2-(4-fluorophenyl)-4-formyl-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-6,10-dioxaspiro[4.5]decan-9-yl]acetate (PubChem CID 89204424) has the molecular formula C35H42FNO5 and a molecular weight of 575.72 g/mol. Its IUPAC name is propan-2-yl 2-[(7R,9R)-7-[2-[2-(4-fluorophenyl)-4-formyl-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-6,10-dioxaspiro[4.5]decan-9-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(7R,9R)-7-[2-[2-(4-fluorophenyl)-4-formyl-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-6,10-dioxaspiro[4.5]decan-9-yl]acetate
PubChem CID89204424
Molecular FormulaC35H42FNO5
Molecular Weight575.72 g/mol
Exact Mass575.30
IUPAC Namepropan-2-yl 2-[(7R,9R)-7-[2-[2-(4-fluorophenyl)-4-formyl-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-6,10-dioxaspiro[4.5]decan-9-yl]acetate
SMILESCC(C)OC(=O)C[C@H]1C[C@@H](CCn2c(-c3ccc(F)cc3)c(-c3ccccc3)c(C=O)c2C(C)C)OC2(CCCC2)O1
InChIInChI=1S/C35H42FNO5/c1-23(2)33-30(22-38)32(25-10-6-5-7-11-25)34(26-12-14-27(36)15-13-26)37(33)19-16-28-20-29(21-31(39)40-24(3)4)42-35(41-28)17-8-9-18-35/h5-7,10-15,22-24,28-29H,8-9,16-21H2,1-4H3/t28-,29-/m1/s1
InChIKeyDPBVFNGGAJJWPY-FQLXRVMXSA-N
XLogP8.07
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.72
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(7R,9R)-7-[2-[2-(4-fluorophenyl)-4-formyl-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-6,10-dioxaspiro[4.5]decan-9-yl]acetate?
The IUPAC name of propan-2-yl 2-[(7R,9R)-7-[2-[2-(4-fluorophenyl)-4-formyl-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-6,10-dioxaspiro[4.5]decan-9-yl]acetate (CID 89204424) is propan-2-yl 2-[(7R,9R)-7-[2-[2-(4-fluorophenyl)-4-formyl-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-6,10-dioxaspiro[4.5]decan-9-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[(7R,9R)-7-[2-[2-(4-fluorophenyl)-4-formyl-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-6,10-dioxaspiro[4.5]decan-9-yl]acetate?
The canonical SMILES for propan-2-yl 2-[(7R,9R)-7-[2-[2-(4-fluorophenyl)-4-formyl-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-6,10-dioxaspiro[4.5]decan-9-yl]acetate is CC(C)OC(=O)C[C@H]1C[C@@H](CCn2c(-c3ccc(F)cc3)c(-c3ccccc3)c(C=O)c2C(C)C)OC2(CCCC2)O1.
What is the InChIKey of propan-2-yl 2-[(7R,9R)-7-[2-[2-(4-fluorophenyl)-4-formyl-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-6,10-dioxaspiro[4.5]decan-9-yl]acetate?
The InChIKey is DPBVFNGGAJJWPY-FQLXRVMXSA-N. The full InChI is InChI=1S/C35H42FNO5/c1-23(2)33-30(22-38)32(25-10-6-5-7-11-25)34(26-12-14-27(36)15-13-26)37(33)19-16-28-20-29(21-31(39)40-24(3)4)42-35(41-28)17-8-9-18-35/h5-7,10-15,22-24,28-29H,8-9,16-21H2,1-4H3/t28-,29-/m1/s1.
What are the key properties of propan-2-yl 2-[(7R,9R)-7-[2-[2-(4-fluorophenyl)-4-formyl-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-6,10-dioxaspiro[4.5]decan-9-yl]acetate?
propan-2-yl 2-[(7R,9R)-7-[2-[2-(4-fluorophenyl)-4-formyl-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-6,10-dioxaspiro[4.5]decan-9-yl]acetate has a molecular weight of 575.72 g/mol, XLogP of 8.07, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(7R,9R)-7-[2-[2-(4-fluorophenyl)-4-formyl-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-6,10-dioxaspiro[4.5]decan-9-yl]acetate is sourced from PubChem (CID 89204424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).