(2-hydroxy-5-oxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-5,6-dichloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate

C25H22Cl2FNO8S — CID 88872241

IUPAC(2-hydroxy-5-oxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-5,6-dichloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate
SMILESCC(=O)Oc1c(Cl)c(Cl)c2cc(-c3ccc(CCCCCC(=O)ON4C(=O)CCC4O)s3)c(=O)oc2c1F
InChIInChI=1S/C25H22Cl2FNO8S/c1-12(30)35-24-21(27)20(26)15-11-14(25(34)36-23(15)22(24)28)16-8-7-13(38-16)5-3-2-4-6-19(33)37-29-17(31)9-10-18(29)32/h7-8,11,17,31H,2-6,9-10H2,1H3
InChIKeyHPVSUSGVPWOOKT-UHFFFAOYSA-N
MW586.42 g/mol
LogP5.39
Rot. Bonds9

About (2-hydroxy-5-oxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-5,6-dichloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate

(2-hydroxy-5-oxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-5,6-dichloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate (PubChem CID 88872241) has the molecular formula C25H22Cl2FNO8S and a molecular weight of 586.42 g/mol. Its IUPAC name is (2-hydroxy-5-oxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-5,6-dichloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate.

Molecular Properties

Compound Name(2-hydroxy-5-oxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-5,6-dichloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate
PubChem CID88872241
Molecular FormulaC25H22Cl2FNO8S
Molecular Weight586.42 g/mol
Exact Mass585.04
IUPAC Name(2-hydroxy-5-oxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-5,6-dichloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate
SMILESCC(=O)Oc1c(Cl)c(Cl)c2cc(-c3ccc(CCCCCC(=O)ON4C(=O)CCC4O)s3)c(=O)oc2c1F
InChIInChI=1S/C25H22Cl2FNO8S/c1-12(30)35-24-21(27)20(26)15-11-14(25(34)36-23(15)22(24)28)16-8-7-13(38-16)5-3-2-4-6-19(33)37-29-17(31)9-10-18(29)32/h7-8,11,17,31H,2-6,9-10H2,1H3
InChIKeyHPVSUSGVPWOOKT-UHFFFAOYSA-N
XLogP5.39
TPSA123.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.42
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-5-oxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-5,6-dichloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate?
The IUPAC name of (2-hydroxy-5-oxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-5,6-dichloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate (CID 88872241) is (2-hydroxy-5-oxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-5,6-dichloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate.
What is the SMILES notation for (2-hydroxy-5-oxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-5,6-dichloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate?
The canonical SMILES for (2-hydroxy-5-oxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-5,6-dichloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate is CC(=O)Oc1c(Cl)c(Cl)c2cc(-c3ccc(CCCCCC(=O)ON4C(=O)CCC4O)s3)c(=O)oc2c1F.
What is the InChIKey of (2-hydroxy-5-oxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-5,6-dichloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate?
The InChIKey is HPVSUSGVPWOOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2FNO8S/c1-12(30)35-24-21(27)20(26)15-11-14(25(34)36-23(15)22(24)28)16-8-7-13(38-16)5-3-2-4-6-19(33)37-29-17(31)9-10-18(29)32/h7-8,11,17,31H,2-6,9-10H2,1H3.
What are the key properties of (2-hydroxy-5-oxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-5,6-dichloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate?
(2-hydroxy-5-oxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-5,6-dichloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate has a molecular weight of 586.42 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-5-oxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-5,6-dichloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate is sourced from PubChem (CID 88872241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).