ethyl 2-[(2R,4R)-2-[2-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-1,5-dioxaspiro[5.5]undecan-4-yl]acetate

C34H42FNO4 — CID 66842325

IUPACethyl 2-[(2R,4R)-2-[2-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-1,5-dioxaspiro[5.5]undecan-4-yl]acetate
SMILESCCOC(=O)C[C@H]1C[C@@H](CCn2c(C(C)C)cc(-c3ccccc3)c2-c2ccc(F)cc2)OC2(CCCCC2)O1
InChIInChI=1S/C34H42FNO4/c1-4-38-32(37)22-29-21-28(39-34(40-29)18-9-6-10-19-34)17-20-36-31(24(2)3)23-30(25-11-7-5-8-12-25)33(36)26-13-15-27(35)16-14-26/h5,7-8,11-16,23-24,28-29H,4,6,9-10,17-22H2,1-3H3/t28-,29-/m1/s1
InChIKeyVUZCABTUCDTQFD-FQLXRVMXSA-N
MW547.71 g/mol
LogP8.26
Rot. Bonds9

About ethyl 2-[(2R,4R)-2-[2-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-1,5-dioxaspiro[5.5]undecan-4-yl]acetate

ethyl 2-[(2R,4R)-2-[2-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-1,5-dioxaspiro[5.5]undecan-4-yl]acetate (PubChem CID 66842325) has the molecular formula C34H42FNO4 and a molecular weight of 547.71 g/mol. Its IUPAC name is ethyl 2-[(2R,4R)-2-[2-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-1,5-dioxaspiro[5.5]undecan-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2R,4R)-2-[2-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-1,5-dioxaspiro[5.5]undecan-4-yl]acetate
PubChem CID66842325
Molecular FormulaC34H42FNO4
Molecular Weight547.71 g/mol
Exact Mass547.31
IUPAC Nameethyl 2-[(2R,4R)-2-[2-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-1,5-dioxaspiro[5.5]undecan-4-yl]acetate
SMILESCCOC(=O)C[C@H]1C[C@@H](CCn2c(C(C)C)cc(-c3ccccc3)c2-c2ccc(F)cc2)OC2(CCCCC2)O1
InChIInChI=1S/C34H42FNO4/c1-4-38-32(37)22-29-21-28(39-34(40-29)18-9-6-10-19-34)17-20-36-31(24(2)3)23-30(25-11-7-5-8-12-25)33(36)26-13-15-27(35)16-14-26/h5,7-8,11-16,23-24,28-29H,4,6,9-10,17-22H2,1-3H3/t28-,29-/m1/s1
InChIKeyVUZCABTUCDTQFD-FQLXRVMXSA-N
XLogP8.26
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.71
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(2R,4R)-2-[2-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-1,5-dioxaspiro[5.5]undecan-4-yl]acetate with MolForge

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Related Compounds

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
propan-2-yl 2-[(7R,9R)-7-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-6,10-dioxaspiro[4.5]decan-9-yl]acetate
CID 58273101
CID 157055906
CID 157055906
propan-2-yl 2-[(6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 71029853
tert-butyl 2-[(4S,6S)-6-[2-[2-(4-fluorophenyl)-4-phenyl-3-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 122463320
benzyl 1-[2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethyl]-5-(4-fluorophenyl)-4-phenyl-2-propan-2-ylpyrrole-3-carboxylate
CID 68930835
2-(4-fluorophenyl)-1-[2-(6-methoxy-4-phenylmethoxyoxan-2-yl)ethyl]-3-phenyl-5-propan-2-ylpyrrole
CID 66842237
4-[[1-[2-[(4R,6R)-2,2-dimethyl-6-(2-oxopropyl)-1,3-dioxan-4-yl]ethyl]-5-(4-fluorophenyl)-4-phenyl-2-propan-2-ylpyrrole-3-carbonyl]amino]benzoic acid
CID 59847176
1-[2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]prop-2-enyl]-1,3-dioxan-4-yl]ethyl]-2-(4-fluorophenyl)-4-methyl-3-phenyl-5-propan-2-ylpyrrole;N-phenylformamide
CID 142178467
2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-morpholin-4-ylsulfonyl-4-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
CID 58773035
tert-butyl 2-[(4S,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-[(2-phenylmethoxyphenyl)carbamoyl]-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 99652309
tert-butyl 2-[6-[2-[2-(4-fluorophenyl)-3-phenyl-4-[(4-phenylmethoxyphenyl)carbamoyl]-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 71776448

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,4R)-2-[2-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-1,5-dioxaspiro[5.5]undecan-4-yl]acetate?
The IUPAC name of ethyl 2-[(2R,4R)-2-[2-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-1,5-dioxaspiro[5.5]undecan-4-yl]acetate (CID 66842325) is ethyl 2-[(2R,4R)-2-[2-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-1,5-dioxaspiro[5.5]undecan-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(2R,4R)-2-[2-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-1,5-dioxaspiro[5.5]undecan-4-yl]acetate?
The canonical SMILES for ethyl 2-[(2R,4R)-2-[2-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-1,5-dioxaspiro[5.5]undecan-4-yl]acetate is CCOC(=O)C[C@H]1C[C@@H](CCn2c(C(C)C)cc(-c3ccccc3)c2-c2ccc(F)cc2)OC2(CCCCC2)O1.
What is the InChIKey of ethyl 2-[(2R,4R)-2-[2-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-1,5-dioxaspiro[5.5]undecan-4-yl]acetate?
The InChIKey is VUZCABTUCDTQFD-FQLXRVMXSA-N. The full InChI is InChI=1S/C34H42FNO4/c1-4-38-32(37)22-29-21-28(39-34(40-29)18-9-6-10-19-34)17-20-36-31(24(2)3)23-30(25-11-7-5-8-12-25)33(36)26-13-15-27(35)16-14-26/h5,7-8,11-16,23-24,28-29H,4,6,9-10,17-22H2,1-3H3/t28-,29-/m1/s1.
What are the key properties of ethyl 2-[(2R,4R)-2-[2-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-1,5-dioxaspiro[5.5]undecan-4-yl]acetate?
ethyl 2-[(2R,4R)-2-[2-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-1,5-dioxaspiro[5.5]undecan-4-yl]acetate has a molecular weight of 547.71 g/mol, XLogP of 8.26, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R,4R)-2-[2-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-1,5-dioxaspiro[5.5]undecan-4-yl]acetate is sourced from PubChem (CID 66842325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).