[2-chloro-6-[4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butylcarbamoyl]-7-oxophenoxazin-3-yl] octanoate

C29H32ClN3O7 — CID 139452025

IUPAC[2-chloro-6-[4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butylcarbamoyl]-7-oxophenoxazin-3-yl] octanoate
SMILESCCCCCCCC(=O)Oc1cc2oc3c(C(=O)NCCCCN4C(=O)C=CC4O)c(=O)ccc-3nc2cc1Cl
InChIInChI=1S/C29H32ClN3O7/c1-2-3-4-5-6-9-26(37)39-22-17-23-20(16-18(22)30)32-19-10-11-21(34)27(28(19)40-23)29(38)31-14-7-8-15-33-24(35)12-13-25(33)36/h10-13,16-17,24,35H,2-9,14-15H2,1H3,(H,31,38)
InChIKeyHOMPMCIOWVHBKX-UHFFFAOYSA-N
MW570.04 g/mol
LogP4.44
Rot. Bonds13

About [2-chloro-6-[4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butylcarbamoyl]-7-oxophenoxazin-3-yl] octanoate

[2-chloro-6-[4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butylcarbamoyl]-7-oxophenoxazin-3-yl] octanoate (PubChem CID 139452025) has the molecular formula C29H32ClN3O7 and a molecular weight of 570.04 g/mol. Its IUPAC name is [2-chloro-6-[4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butylcarbamoyl]-7-oxophenoxazin-3-yl] octanoate.

Molecular Properties

Compound Name[2-chloro-6-[4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butylcarbamoyl]-7-oxophenoxazin-3-yl] octanoate
PubChem CID139452025
Molecular FormulaC29H32ClN3O7
Molecular Weight570.04 g/mol
Exact Mass569.19
IUPAC Name[2-chloro-6-[4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butylcarbamoyl]-7-oxophenoxazin-3-yl] octanoate
SMILESCCCCCCCC(=O)Oc1cc2oc3c(C(=O)NCCCCN4C(=O)C=CC4O)c(=O)ccc-3nc2cc1Cl
InChIInChI=1S/C29H32ClN3O7/c1-2-3-4-5-6-9-26(37)39-22-17-23-20(16-18(22)30)32-19-10-11-21(34)27(28(19)40-23)29(38)31-14-7-8-15-33-24(35)12-13-25(33)36/h10-13,16-17,24,35H,2-9,14-15H2,1H3,(H,31,38)
InChIKeyHOMPMCIOWVHBKX-UHFFFAOYSA-N
XLogP4.44
TPSA139.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.04
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[2-chloro-6-[6-[3-(formyloxymethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]-7-oxophenoxazin-3-yl] octanoate
CID 147771509
(2,4,5-trichlorophenyl) nonanoate
CID 14658233
(7-hydroxy-3-oxophenoxazin-1-yl) octanoate
CID 153418757
(4-butyl-6-chloro-2-oxochromen-7-yl) 6-(phenylmethoxycarbonylamino)hexanoate
CID 3501039
(6-chloro-4-methyl-2-oxochromen-7-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 2041366
(5-chloro-2-oxo-1H-pyridin-4-yl) octadecanoate
CID 14049594
(2-oxochromen-7-yl) heptanoate
CID 87647336
[6-heptadecanoyl-3,5-di(heptadecanoyloxy)-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] heptadecanoate
CID 87629436
1-O-dodecyl 6-O-(2,4,5-trichlorophenyl) hexanedioate
CID 91713643
[4-(4-dodecanoyloxy-5-oxocyclohepta-1,3,6-trien-1-yl)-7-oxocyclohepta-1,3,5-trien-1-yl] dodecanoate
CID 101140709
(2,3,5-trimethylphenyl) octanoate
CID 177246695
methyl 6-[(2,6-dichloropyridine-4-carbonyl)amino]hexanoate
CID 103605118

Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-[4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butylcarbamoyl]-7-oxophenoxazin-3-yl] octanoate?
The IUPAC name of [2-chloro-6-[4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butylcarbamoyl]-7-oxophenoxazin-3-yl] octanoate (CID 139452025) is [2-chloro-6-[4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butylcarbamoyl]-7-oxophenoxazin-3-yl] octanoate.
What is the SMILES notation for [2-chloro-6-[4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butylcarbamoyl]-7-oxophenoxazin-3-yl] octanoate?
The canonical SMILES for [2-chloro-6-[4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butylcarbamoyl]-7-oxophenoxazin-3-yl] octanoate is CCCCCCCC(=O)Oc1cc2oc3c(C(=O)NCCCCN4C(=O)C=CC4O)c(=O)ccc-3nc2cc1Cl.
What is the InChIKey of [2-chloro-6-[4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butylcarbamoyl]-7-oxophenoxazin-3-yl] octanoate?
The InChIKey is HOMPMCIOWVHBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN3O7/c1-2-3-4-5-6-9-26(37)39-22-17-23-20(16-18(22)30)32-19-10-11-21(34)27(28(19)40-23)29(38)31-14-7-8-15-33-24(35)12-13-25(33)36/h10-13,16-17,24,35H,2-9,14-15H2,1H3,(H,31,38).
What are the key properties of [2-chloro-6-[4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butylcarbamoyl]-7-oxophenoxazin-3-yl] octanoate?
[2-chloro-6-[4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butylcarbamoyl]-7-oxophenoxazin-3-yl] octanoate has a molecular weight of 570.04 g/mol, XLogP of 4.44, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-[4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butylcarbamoyl]-7-oxophenoxazin-3-yl] octanoate is sourced from PubChem (CID 139452025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).