1-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-4-(4-phenylphenoxy)-2H-pyrrol-5-one

C29H30N2O5 — CID 118284379

IUPAC1-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-4-(4-phenylphenoxy)-2H-pyrrol-5-one
SMILESCOc1cc(N2CC=C(Oc3ccc(-c4ccccc4)cc3)C2=O)ccc1OCCN1CC[C@H](O)C1
InChIInChI=1S/C29H30N2O5/c1-34-28-19-23(9-12-26(28)35-18-17-30-15-13-24(32)20-30)31-16-14-27(29(31)33)36-25-10-7-22(8-11-25)21-5-3-2-4-6-21/h2-12,14,19,24,32H,13,15-18,20H2,1H3/t24-/m0/s1
InChIKeyBSSBUXREVCOBMB-DEOSSOPVSA-N
MW486.57 g/mol
LogP4.12
Rot. Bonds9

About 1-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-4-(4-phenylphenoxy)-2H-pyrrol-5-one

1-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-4-(4-phenylphenoxy)-2H-pyrrol-5-one (PubChem CID 118284379) has the molecular formula C29H30N2O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is 1-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-4-(4-phenylphenoxy)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-4-(4-phenylphenoxy)-2H-pyrrol-5-one
PubChem CID118284379
Molecular FormulaC29H30N2O5
Molecular Weight486.57 g/mol
Exact Mass486.22
IUPAC Name1-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-4-(4-phenylphenoxy)-2H-pyrrol-5-one
SMILESCOc1cc(N2CC=C(Oc3ccc(-c4ccccc4)cc3)C2=O)ccc1OCCN1CC[C@H](O)C1
InChIInChI=1S/C29H30N2O5/c1-34-28-19-23(9-12-26(28)35-18-17-30-15-13-24(32)20-30)31-16-14-27(29(31)33)36-25-10-7-22(8-11-25)21-5-3-2-4-6-21/h2-12,14,19,24,32H,13,15-18,20H2,1H3/t24-/m0/s1
InChIKeyBSSBUXREVCOBMB-DEOSSOPVSA-N
XLogP4.12
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-4-(4-phenylphenoxy)-2H-pyrrol-5-one?
The IUPAC name of 1-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-4-(4-phenylphenoxy)-2H-pyrrol-5-one (CID 118284379) is 1-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-4-(4-phenylphenoxy)-2H-pyrrol-5-one.
What is the SMILES notation for 1-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-4-(4-phenylphenoxy)-2H-pyrrol-5-one?
The canonical SMILES for 1-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-4-(4-phenylphenoxy)-2H-pyrrol-5-one is COc1cc(N2CC=C(Oc3ccc(-c4ccccc4)cc3)C2=O)ccc1OCCN1CC[C@H](O)C1.
What is the InChIKey of 1-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-4-(4-phenylphenoxy)-2H-pyrrol-5-one?
The InChIKey is BSSBUXREVCOBMB-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H30N2O5/c1-34-28-19-23(9-12-26(28)35-18-17-30-15-13-24(32)20-30)31-16-14-27(29(31)33)36-25-10-7-22(8-11-25)21-5-3-2-4-6-21/h2-12,14,19,24,32H,13,15-18,20H2,1H3/t24-/m0/s1.
What are the key properties of 1-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-4-(4-phenylphenoxy)-2H-pyrrol-5-one?
1-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-4-(4-phenylphenoxy)-2H-pyrrol-5-one has a molecular weight of 486.57 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-4-(4-phenylphenoxy)-2H-pyrrol-5-one is sourced from PubChem (CID 118284379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).