(2,5-dioxopyrrolidin-1-yl) 6-[2-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]phenyl]methoxy]phenyl]hexanoate

C27H30N2O8 — CID 72544816

IUPAC(2,5-dioxopyrrolidin-1-yl) 6-[2-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]phenyl]methoxy]phenyl]hexanoate
SMILESCO/N=C(/C(=O)OC)c1ccccc1COc1ccccc1CCCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C27H30N2O8/c1-34-27(33)26(28-35-2)21-13-8-6-12-20(21)18-36-22-14-9-7-11-19(22)10-4-3-5-15-25(32)37-29-23(30)16-17-24(29)31/h6-9,11-14H,3-5,10,15-18H2,1-2H3/b28-26+
InChIKeyVLLSDENPLHFSAZ-BYCLXTJYSA-N
MW510.54 g/mol
LogP3.50
Rot. Bonds13

About (2,5-dioxopyrrolidin-1-yl) 6-[2-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]phenyl]methoxy]phenyl]hexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[2-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]phenyl]methoxy]phenyl]hexanoate (PubChem CID 72544816) has the molecular formula C27H30N2O8 and a molecular weight of 510.54 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[2-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]phenyl]methoxy]phenyl]hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 6-[2-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]phenyl]methoxy]phenyl]hexanoate
PubChem CID72544816
Molecular FormulaC27H30N2O8
Molecular Weight510.54 g/mol
Exact Mass510.20
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-[2-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]phenyl]methoxy]phenyl]hexanoate
SMILESCO/N=C(/C(=O)OC)c1ccccc1COc1ccccc1CCCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C27H30N2O8/c1-34-27(33)26(28-35-2)21-13-8-6-12-20(21)18-36-22-14-9-7-11-19(22)10-4-3-5-15-25(32)37-29-23(30)16-17-24(29)31/h6-9,11-14H,3-5,10,15-18H2,1-2H3/b28-26+
InChIKeyVLLSDENPLHFSAZ-BYCLXTJYSA-N
XLogP3.50
TPSA120.80 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.54
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methoxyimino-2-[2-[(2-propylphenoxy)methyl]phenyl]acetate
CID 139669242
methyl 2-methoxyimino-2-[2-[(2-methoxyphenoxy)methyl]phenyl]acetate
CID 139669220
methyl 2-methoxyimino-2-[2-[(2-prop-1-enylphenoxy)methyl]phenyl]acetate
CID 139669238
methyl (2E)-2-[2-[(4-iodo-2-methylphenoxy)methyl]phenyl]-2-methoxyiminoacetate
CID 22864172
15-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl pentadecanedioate
CID 133054379
methyl 2-methoxyimino-2-[2-[[2-(2-thiophen-2-ylcyclopropyl)phenoxy]methyl]phenyl]acetate
CID 173290138
methyl (2E)-2-[2-[(4-acetylphenoxy)methyl]phenyl]-2-methoxyiminoacetate
CID 18649055
methyl 2-[2-[(4-acetylphenoxy)methyl]phenyl]-2-methoxyiminoacetate
CID 54461346
methyl (2Z)-2-[2-(chloromethyl)phenyl]-2-methoxyiminoacetate
CID 11064561
zinc;manganese(2+);methyl (2E)-2-methoxyimino-2-[2-[(2-methylphenoxy)methyl]phenyl]acetate;bis(N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate)
CID 173179399
methyl (2E)-2-methoxyimino-2-[2-[(3-methoxyimino-1-benzofuran-6-yl)oxymethyl]phenyl]acetate
CID 142645481
methyl (2E)-2-methoxyimino-2-[2-(piperidin-1-ylmethyl)phenyl]acetate
CID 10891589

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[2-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]phenyl]methoxy]phenyl]hexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[2-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]phenyl]methoxy]phenyl]hexanoate (CID 72544816) is (2,5-dioxopyrrolidin-1-yl) 6-[2-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]phenyl]methoxy]phenyl]hexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[2-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]phenyl]methoxy]phenyl]hexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[2-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]phenyl]methoxy]phenyl]hexanoate is CO/N=C(/C(=O)OC)c1ccccc1COc1ccccc1CCCCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[2-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]phenyl]methoxy]phenyl]hexanoate?
The InChIKey is VLLSDENPLHFSAZ-BYCLXTJYSA-N. The full InChI is InChI=1S/C27H30N2O8/c1-34-27(33)26(28-35-2)21-13-8-6-12-20(21)18-36-22-14-9-7-11-19(22)10-4-3-5-15-25(32)37-29-23(30)16-17-24(29)31/h6-9,11-14H,3-5,10,15-18H2,1-2H3/b28-26+.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[2-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]phenyl]methoxy]phenyl]hexanoate?
(2,5-dioxopyrrolidin-1-yl) 6-[2-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]phenyl]methoxy]phenyl]hexanoate has a molecular weight of 510.54 g/mol, XLogP of 3.50, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 6-[2-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]phenyl]methoxy]phenyl]hexanoate is sourced from PubChem (CID 72544816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).