(2,5-dioxopyrrolidin-1-yl) 6-[9-hydroxy-6-methoxy-9-(4-methoxyphenyl)xanthen-3-yl]hexanoate

C31H31NO8 — CID 25179397

IUPAC(2,5-dioxopyrrolidin-1-yl) 6-[9-hydroxy-6-methoxy-9-(4-methoxyphenyl)xanthen-3-yl]hexanoate
SMILESCOc1ccc(C2(O)c3ccc(CCCCCC(=O)ON4C(=O)CCC4=O)cc3Oc3cc(OC)ccc32)cc1
InChIInChI=1S/C31H31NO8/c1-37-22-11-9-21(10-12-22)31(36)24-14-8-20(18-26(24)39-27-19-23(38-2)13-15-25(27)31)6-4-3-5-7-30(35)40-32-28(33)16-17-29(32)34/h8-15,18-19,36H,3-7,16-17H2,1-2H3
InChIKeyDHWOYQXJDNGNSX-UHFFFAOYSA-N
MW545.59 g/mol
LogP4.80
Rot. Bonds10

About (2,5-dioxopyrrolidin-1-yl) 6-[9-hydroxy-6-methoxy-9-(4-methoxyphenyl)xanthen-3-yl]hexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[9-hydroxy-6-methoxy-9-(4-methoxyphenyl)xanthen-3-yl]hexanoate (PubChem CID 25179397) has the molecular formula C31H31NO8 and a molecular weight of 545.59 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[9-hydroxy-6-methoxy-9-(4-methoxyphenyl)xanthen-3-yl]hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 6-[9-hydroxy-6-methoxy-9-(4-methoxyphenyl)xanthen-3-yl]hexanoate
PubChem CID25179397
Molecular FormulaC31H31NO8
Molecular Weight545.59 g/mol
Exact Mass545.20
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-[9-hydroxy-6-methoxy-9-(4-methoxyphenyl)xanthen-3-yl]hexanoate
SMILESCOc1ccc(C2(O)c3ccc(CCCCCC(=O)ON4C(=O)CCC4=O)cc3Oc3cc(OC)ccc32)cc1
InChIInChI=1S/C31H31NO8/c1-37-22-11-9-21(10-12-22)31(36)24-14-8-20(18-26(24)39-27-19-23(38-2)13-15-25(27)31)6-4-3-5-7-30(35)40-32-28(33)16-17-29(32)34/h8-15,18-19,36H,3-7,16-17H2,1-2H3
InChIKeyDHWOYQXJDNGNSX-UHFFFAOYSA-N
XLogP4.80
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.59
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2,5-dioxopyrrolidin-1-yl) 6-[9-hydroxy-6-methoxy-9-(4-methoxyphenyl)xanthen-3-yl]hexanoate with MolForge

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 6-[9-hydroxy-6-methoxy-9-(4-methoxyphenyl)xanthen-3-yl]hex-5-ynoate
CID 25179396
(2,5-dioxopyrrolidin-1-yl) 3-(4-methoxyphenyl)propanoate
CID 15690079
15-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl pentadecanedioate
CID 133054379
(2,5-dioxopyrrolidin-1-yl) 6-[5-[[4-(dimethylamino)phenyl]-hydroxy-(4-methoxyphenyl)methyl]-2-methoxyphenyl]hexanoate
CID 25178846
(2,5-dioxopyrrolidin-1-yl) 4-[4-[[4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]phenyl]-hydroxy-(4-methoxyphenyl)methyl]phenoxy]butanoate
CID 23069524
(2,5-dioxopyrrolidin-1-yl) 3-[4-[(4-methoxyphenyl)-(trifluoromethylsulfonyloxy)-λ3-iodanyl]phenyl]propanoate
CID 140762257
(2,5-dioxopyrrolidin-1-yl) pentadecanoate
CID 13377057
(2,5-dioxopyrrolidin-1-yl) 8-oxononanoate
CID 88976208
(2,5-dioxopyrrolidin-1-yl) 8-oxo-10-phenyldecanoate
CID 58482193
CID 19598367
CID 19598367
23-(2,5-dioxopyrrolidin-1-yl)oxy-23-oxotricosanoic acid
CID 155487576
(2,5-dioxopyrrolidin-1-yl) 9-amino-9-oxononanoate
CID 142436920

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[9-hydroxy-6-methoxy-9-(4-methoxyphenyl)xanthen-3-yl]hexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[9-hydroxy-6-methoxy-9-(4-methoxyphenyl)xanthen-3-yl]hexanoate (CID 25179397) is (2,5-dioxopyrrolidin-1-yl) 6-[9-hydroxy-6-methoxy-9-(4-methoxyphenyl)xanthen-3-yl]hexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[9-hydroxy-6-methoxy-9-(4-methoxyphenyl)xanthen-3-yl]hexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[9-hydroxy-6-methoxy-9-(4-methoxyphenyl)xanthen-3-yl]hexanoate is COc1ccc(C2(O)c3ccc(CCCCCC(=O)ON4C(=O)CCC4=O)cc3Oc3cc(OC)ccc32)cc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[9-hydroxy-6-methoxy-9-(4-methoxyphenyl)xanthen-3-yl]hexanoate?
The InChIKey is DHWOYQXJDNGNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO8/c1-37-22-11-9-21(10-12-22)31(36)24-14-8-20(18-26(24)39-27-19-23(38-2)13-15-25(27)31)6-4-3-5-7-30(35)40-32-28(33)16-17-29(32)34/h8-15,18-19,36H,3-7,16-17H2,1-2H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[9-hydroxy-6-methoxy-9-(4-methoxyphenyl)xanthen-3-yl]hexanoate?
(2,5-dioxopyrrolidin-1-yl) 6-[9-hydroxy-6-methoxy-9-(4-methoxyphenyl)xanthen-3-yl]hexanoate has a molecular weight of 545.59 g/mol, XLogP of 4.80, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 6-[9-hydroxy-6-methoxy-9-(4-methoxyphenyl)xanthen-3-yl]hexanoate is sourced from PubChem (CID 25179397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).