(5S)-5-[2-[4-(2-hydroxyphenyl)phenyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one

C27H23N3O5 — CID 143990846

IUPAC(5S)-5-[2-[4-(2-hydroxyphenyl)phenyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one
SMILESCOc1ccc2c(c1)C(=O)N(C)C2.O=C1NC(=O)[C@H](C#Cc2ccc(-c3ccccc3O)cc2)N1
InChIInChI=1S/C17H12N2O3.C10H11NO2/c20-15-4-2-1-3-13(15)12-8-5-11(6-9-12)7-10-14-16(21)19-17(22)18-14;1-11-6-7-3-4-8(13-2)5-9(7)10(11)12/h1-6,8-9,14,20H,(H2,18,19,21,22);3-5H,6H2,1-2H3/t14-;/m0./s1
InChIKeyPSHFSJNCLNINJV-UQKRIMTDSA-N
MW469.50 g/mol
LogP2.90
Rot. Bonds2

About (5S)-5-[2-[4-(2-hydroxyphenyl)phenyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one

(5S)-5-[2-[4-(2-hydroxyphenyl)phenyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one (PubChem CID 143990846) has the molecular formula C27H23N3O5 and a molecular weight of 469.50 g/mol. Its IUPAC name is (5S)-5-[2-[4-(2-hydroxyphenyl)phenyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name(5S)-5-[2-[4-(2-hydroxyphenyl)phenyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one
PubChem CID143990846
Molecular FormulaC27H23N3O5
Molecular Weight469.50 g/mol
Exact Mass469.16
IUPAC Name(5S)-5-[2-[4-(2-hydroxyphenyl)phenyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one
SMILESCOc1ccc2c(c1)C(=O)N(C)C2.O=C1NC(=O)[C@H](C#Cc2ccc(-c3ccccc3O)cc2)N1
InChIInChI=1S/C17H12N2O3.C10H11NO2/c20-15-4-2-1-3-13(15)12-8-5-11(6-9-12)7-10-14-16(21)19-17(22)18-14;1-11-6-7-3-4-8(13-2)5-9(7)10(11)12/h1-6,8-9,14,20H,(H2,18,19,21,22);3-5H,6H2,1-2H3/t14-;/m0./s1
InChIKeyPSHFSJNCLNINJV-UQKRIMTDSA-N
XLogP2.90
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[4-(2-hydroxyphenyl)phenyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one
CID 143991283
6-methoxy-2-methyl-3H-isoindol-1-one;methyl 2-[4-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]phenyl]acetate
CID 143991222
5-[2-[4-[(E)-N-hydroxy-C-piperidin-1-ylcarbonimidoyl]phenyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one
CID 143990604
5-[2-[4-[(Z)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one
CID 143991500
4-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-[2-(propan-2-ylamino)ethyl]-N-propylbenzenecarboximidamide;6-methoxy-2-methyl-3H-isoindol-1-one
CID 143990721
5-[2-[6-(4-hydroxy-2-oxoazepan-1-yl)-3-methoxy-2-pyridinyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one
CID 143991546
4-[4-(2,5-dioxoimidazolidin-4-yl)phenyl]-1-methylpyrazole-3-carbonitrile;ethane;6-methoxy-2-methyl-3H-isoindol-1-one
CID 143510190
6-methoxy-2-methyl-3H-isoindol-1-one;5-[(3Z,5Z)-3-[1-(1,3,5-trimethylpyrazol-4-yl)ethenyl]hepta-3,5-dien-1-ynyl]imidazolidine-2,4-dione
CID 143990866
6-methoxy-2-methyl-3H-isoindol-1-one;5-(1H-pyrrolo[3,2-b]pyridin-2-yl)imidazolidine-2,4-dione
CID 143510757
5-[2-[4-amino-2-(4-oxopiperidin-1-yl)pyrimidin-5-yl]ethynyl]imidazolidine-2,4-dione;7-methoxy-2-methyl-3,4-dihydroisoquinolin-1-one
CID 143990919
6-methoxy-2-methyl-3H-isoindol-1-one;5-[(E)-2-[3-(methylamino)-2-pyridinyl]ethenyl]imidazolidine-2,4-dione
CID 143510664
5-[5-(6-amino-3-pyridinyl)-6-fluoro-1-benzofuran-2-yl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one
CID 143989398

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[2-[4-(2-hydroxyphenyl)phenyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one?
The IUPAC name of (5S)-5-[2-[4-(2-hydroxyphenyl)phenyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one (CID 143990846) is (5S)-5-[2-[4-(2-hydroxyphenyl)phenyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one.
What is the SMILES notation for (5S)-5-[2-[4-(2-hydroxyphenyl)phenyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one?
The canonical SMILES for (5S)-5-[2-[4-(2-hydroxyphenyl)phenyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one is COc1ccc2c(c1)C(=O)N(C)C2.O=C1NC(=O)[C@H](C#Cc2ccc(-c3ccccc3O)cc2)N1.
What is the InChIKey of (5S)-5-[2-[4-(2-hydroxyphenyl)phenyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one?
The InChIKey is PSHFSJNCLNINJV-UQKRIMTDSA-N. The full InChI is InChI=1S/C17H12N2O3.C10H11NO2/c20-15-4-2-1-3-13(15)12-8-5-11(6-9-12)7-10-14-16(21)19-17(22)18-14;1-11-6-7-3-4-8(13-2)5-9(7)10(11)12/h1-6,8-9,14,20H,(H2,18,19,21,22);3-5H,6H2,1-2H3/t14-;/m0./s1.
What are the key properties of (5S)-5-[2-[4-(2-hydroxyphenyl)phenyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one?
(5S)-5-[2-[4-(2-hydroxyphenyl)phenyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one has a molecular weight of 469.50 g/mol, XLogP of 2.90, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[2-[4-(2-hydroxyphenyl)phenyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 143990846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).