[2-chloro-6-[6-[3-(formyloxymethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]-7-oxophenoxazin-3-yl] octanoate

C32H35ClN2O9S — CID 147771509

IUPAC[2-chloro-6-[6-[3-(formyloxymethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]-7-oxophenoxazin-3-yl] octanoate
SMILESCCCCCCCC(=O)Oc1cc2oc3c(C(=O)CCCCCN4C(=O)CC(SCOC=O)C4=O)c(=O)ccc-3nc2cc1Cl
InChIInChI=1S/C32H35ClN2O9S/c1-2-3-4-5-8-11-29(40)43-25-16-26-22(15-20(25)33)34-21-12-13-24(38)30(31(21)44-26)23(37)10-7-6-9-14-35-28(39)17-27(32(35)41)45-19-42-18-36/h12-13,15-16,18,27H,2-11,14,17,19H2,1H3
InChIKeyHGAGEGDCHQHUGI-UHFFFAOYSA-N
MW659.16 g/mol
LogP5.95
Rot. Bonds18

About [2-chloro-6-[6-[3-(formyloxymethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]-7-oxophenoxazin-3-yl] octanoate

[2-chloro-6-[6-[3-(formyloxymethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]-7-oxophenoxazin-3-yl] octanoate (PubChem CID 147771509) has the molecular formula C32H35ClN2O9S and a molecular weight of 659.16 g/mol. Its IUPAC name is [2-chloro-6-[6-[3-(formyloxymethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]-7-oxophenoxazin-3-yl] octanoate.

Molecular Properties

Compound Name[2-chloro-6-[6-[3-(formyloxymethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]-7-oxophenoxazin-3-yl] octanoate
PubChem CID147771509
Molecular FormulaC32H35ClN2O9S
Molecular Weight659.16 g/mol
Exact Mass658.18
IUPAC Name[2-chloro-6-[6-[3-(formyloxymethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]-7-oxophenoxazin-3-yl] octanoate
SMILESCCCCCCCC(=O)Oc1cc2oc3c(C(=O)CCCCCN4C(=O)CC(SCOC=O)C4=O)c(=O)ccc-3nc2cc1Cl
InChIInChI=1S/C32H35ClN2O9S/c1-2-3-4-5-8-11-29(40)43-25-16-26-22(15-20(25)33)34-21-12-13-24(38)30(31(21)44-26)23(37)10-7-6-9-14-35-28(39)17-27(32(35)41)45-19-42-18-36/h12-13,15-16,18,27H,2-11,14,17,19H2,1H3
InChIKeyHGAGEGDCHQHUGI-UHFFFAOYSA-N
XLogP5.95
TPSA150.15 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500659.16
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[2-chloro-6-[4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butylcarbamoyl]-7-oxophenoxazin-3-yl] octanoate
CID 139452025
3-ethylsulfanyl-1-heptylpyrrolidine-2,5-dione
CID 142573295
3-(2-aminoethylsulfanyl)-1-nonylpyrrolidine-2,5-dione
CID 512847
(2,4,5-trichlorophenyl) nonanoate
CID 14658233
6-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)-N-pentylhexanamide;molecular hydrogen
CID 144887232
[6-heptadecanoyl-3,5-di(heptadecanoyloxy)-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] heptadecanoate
CID 87629436
(7-hydroxy-3-oxophenoxazin-1-yl) octanoate
CID 153418757
4-[6-[3-[[hydroxy-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyethoxy]phosphoryl]oxymethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoyloxy]-3-nitrobenzenesulfonic acid
CID 160668903
4-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)butanoic acid
CID 137398423
[2-(2,4-dihydroxyphenyl)-6-nonanoyl-3,5-di(nonanoyloxy)-4-oxochromen-7-yl] nonanoate
CID 68933808
(5-oxo-4-tetradecanoyloxycyclohepta-1,3,6-trien-1-yl) octadecanoate
CID 102016164
(5-chloro-2-oxo-1H-pyridin-4-yl) octadecanoate
CID 14049594

Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-[6-[3-(formyloxymethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]-7-oxophenoxazin-3-yl] octanoate?
The IUPAC name of [2-chloro-6-[6-[3-(formyloxymethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]-7-oxophenoxazin-3-yl] octanoate (CID 147771509) is [2-chloro-6-[6-[3-(formyloxymethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]-7-oxophenoxazin-3-yl] octanoate.
What is the SMILES notation for [2-chloro-6-[6-[3-(formyloxymethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]-7-oxophenoxazin-3-yl] octanoate?
The canonical SMILES for [2-chloro-6-[6-[3-(formyloxymethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]-7-oxophenoxazin-3-yl] octanoate is CCCCCCCC(=O)Oc1cc2oc3c(C(=O)CCCCCN4C(=O)CC(SCOC=O)C4=O)c(=O)ccc-3nc2cc1Cl.
What is the InChIKey of [2-chloro-6-[6-[3-(formyloxymethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]-7-oxophenoxazin-3-yl] octanoate?
The InChIKey is HGAGEGDCHQHUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN2O9S/c1-2-3-4-5-8-11-29(40)43-25-16-26-22(15-20(25)33)34-21-12-13-24(38)30(31(21)44-26)23(37)10-7-6-9-14-35-28(39)17-27(32(35)41)45-19-42-18-36/h12-13,15-16,18,27H,2-11,14,17,19H2,1H3.
What are the key properties of [2-chloro-6-[6-[3-(formyloxymethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]-7-oxophenoxazin-3-yl] octanoate?
[2-chloro-6-[6-[3-(formyloxymethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]-7-oxophenoxazin-3-yl] octanoate has a molecular weight of 659.16 g/mol, XLogP of 5.95, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-[6-[3-(formyloxymethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]-7-oxophenoxazin-3-yl] octanoate is sourced from PubChem (CID 147771509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).