acetylene;methanol;1-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-(4-phenylphenoxy)-2H-pyrrol-5-one

C32H36N2O5 — CID 144585868

IUPACacetylene;methanol;1-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-(4-phenylphenoxy)-2H-pyrrol-5-one
SMILESC#C.CO.COc1cc(N2CC=C(Oc3ccc(-c4ccccc4)cc3)C2=O)ccc1OCCN1CCCC1
InChIInChI=1S/C29H30N2O4.C2H2.CH4O/c1-33-28-21-24(11-14-26(28)34-20-19-30-16-5-6-17-30)31-18-15-27(29(31)32)35-25-12-9-23(10-13-25)22-7-3-2-4-8-22;2*1-2/h2-4,7-15,21H,5-6,16-20H2,1H3;1-2H;2H,1H3
InChIKeyOBDAPROMRZZGJF-UHFFFAOYSA-N
MW528.65 g/mol
LogP5.00
Rot. Bonds9

About acetylene;methanol;1-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-(4-phenylphenoxy)-2H-pyrrol-5-one

acetylene;methanol;1-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-(4-phenylphenoxy)-2H-pyrrol-5-one (PubChem CID 144585868) has the molecular formula C32H36N2O5 and a molecular weight of 528.65 g/mol. Its IUPAC name is acetylene;methanol;1-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-(4-phenylphenoxy)-2H-pyrrol-5-one.

Molecular Properties

Compound Nameacetylene;methanol;1-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-(4-phenylphenoxy)-2H-pyrrol-5-one
PubChem CID144585868
Molecular FormulaC32H36N2O5
Molecular Weight528.65 g/mol
Exact Mass528.26
IUPAC Nameacetylene;methanol;1-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-(4-phenylphenoxy)-2H-pyrrol-5-one
SMILESC#C.CO.COc1cc(N2CC=C(Oc3ccc(-c4ccccc4)cc3)C2=O)ccc1OCCN1CCCC1
InChIInChI=1S/C29H30N2O4.C2H2.CH4O/c1-33-28-21-24(11-14-26(28)34-20-19-30-16-5-6-17-30)31-18-15-27(29(31)32)35-25-12-9-23(10-13-25)22-7-3-2-4-8-22;2*1-2/h2-4,7-15,21H,5-6,16-20H2,1H3;1-2H;2H,1H3
InChIKeyOBDAPROMRZZGJF-UHFFFAOYSA-N
XLogP5.00
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-4-(4-phenylphenoxy)-2H-pyrrol-5-one
CID 118284379
4-hydroxy-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(4-phenylphenyl)imidazol-2-one
CID 91971094
4-(4-cyclopropylphenoxy)-1-[3-ethyl-4-(2-piperidin-1-ylethoxy)phenyl]-2H-pyrrol-5-one
CID 118284339
1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-4-(4-methylphenoxy)-2H-pyrrol-5-one
CID 126651608
benzyl N-[1-[2-[4-[4-(4-cyclopropylphenoxy)-5-oxo-2H-pyrrol-1-yl]-2-methoxyphenoxy]ethyl]azetidin-3-yl]carbamate
CID 118284324
1-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-phenylimidazolidine-2,4-dione
CID 71218006
4-(3-fluorophenyl)-1-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-2H-pyrrol-5-one
CID 24887290
tert-butyl N-[1-[2-[4-[4-(4-cyclopropylphenoxy)-5-oxo-2H-pyrrol-1-yl]-2-methoxyphenoxy]ethyl]azetidin-3-yl]carbamate
CID 118284326
1-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 24887970
6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-naphthalen-2-yl-5H-pyrrolo[3,4-b]pyridin-7-one
CID 142712871
3-(4-benzylphenyl)-1-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]imidazolidine-2,4-dione
CID 71218001
(3R)-1-[4-(2-cyclopropylethoxy)-3-methoxyphenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one
CID 144585819

Frequently Asked Questions

What is the IUPAC name of acetylene;methanol;1-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-(4-phenylphenoxy)-2H-pyrrol-5-one?
The IUPAC name of acetylene;methanol;1-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-(4-phenylphenoxy)-2H-pyrrol-5-one (CID 144585868) is acetylene;methanol;1-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-(4-phenylphenoxy)-2H-pyrrol-5-one.
What is the SMILES notation for acetylene;methanol;1-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-(4-phenylphenoxy)-2H-pyrrol-5-one?
The canonical SMILES for acetylene;methanol;1-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-(4-phenylphenoxy)-2H-pyrrol-5-one is C#C.CO.COc1cc(N2CC=C(Oc3ccc(-c4ccccc4)cc3)C2=O)ccc1OCCN1CCCC1.
What is the InChIKey of acetylene;methanol;1-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-(4-phenylphenoxy)-2H-pyrrol-5-one?
The InChIKey is OBDAPROMRZZGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O4.C2H2.CH4O/c1-33-28-21-24(11-14-26(28)34-20-19-30-16-5-6-17-30)31-18-15-27(29(31)32)35-25-12-9-23(10-13-25)22-7-3-2-4-8-22;2*1-2/h2-4,7-15,21H,5-6,16-20H2,1H3;1-2H;2H,1H3.
What are the key properties of acetylene;methanol;1-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-(4-phenylphenoxy)-2H-pyrrol-5-one?
acetylene;methanol;1-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-(4-phenylphenoxy)-2H-pyrrol-5-one has a molecular weight of 528.65 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;methanol;1-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-(4-phenylphenoxy)-2H-pyrrol-5-one is sourced from PubChem (CID 144585868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).