(2,5-dioxopyrrolidin-1-yl) 1-[5-methoxy-2-nitro-4-[4-oxo-7-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]heptoxy]phenyl]ethyl carbonate

C30H40N2O14 — CID 157433599

IUPAC(2,5-dioxopyrrolidin-1-yl) 1-[5-methoxy-2-nitro-4-[4-oxo-7-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]heptoxy]phenyl]ethyl carbonate
SMILESC#CCOCCOCCOCCOCCCC(=O)CCCOc1cc([N+](=O)[O-])c(C(C)OC(=O)ON2C(=O)CCC2=O)cc1OC
InChIInChI=1S/C30H40N2O14/c1-4-11-40-14-16-42-18-19-43-17-15-41-12-5-7-23(33)8-6-13-44-27-21-25(32(37)38)24(20-26(27)39-3)22(2)45-30(36)46-31-28(34)9-10-29(31)35/h1,20-22H,5-19H2,2-3H3
InChIKeyVXHAXTPZUQPWDC-UHFFFAOYSA-N
MW652.65 g/mol
LogP3.09
Rot. Bonds24

About (2,5-dioxopyrrolidin-1-yl) 1-[5-methoxy-2-nitro-4-[4-oxo-7-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]heptoxy]phenyl]ethyl carbonate

(2,5-dioxopyrrolidin-1-yl) 1-[5-methoxy-2-nitro-4-[4-oxo-7-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]heptoxy]phenyl]ethyl carbonate (PubChem CID 157433599) has the molecular formula C30H40N2O14 and a molecular weight of 652.65 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 1-[5-methoxy-2-nitro-4-[4-oxo-7-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]heptoxy]phenyl]ethyl carbonate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 1-[5-methoxy-2-nitro-4-[4-oxo-7-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]heptoxy]phenyl]ethyl carbonate
PubChem CID157433599
Molecular FormulaC30H40N2O14
Molecular Weight652.65 g/mol
Exact Mass652.25
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 1-[5-methoxy-2-nitro-4-[4-oxo-7-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]heptoxy]phenyl]ethyl carbonate
SMILESC#CCOCCOCCOCCOCCCC(=O)CCCOc1cc([N+](=O)[O-])c(C(C)OC(=O)ON2C(=O)CCC2=O)cc1OC
InChIInChI=1S/C30H40N2O14/c1-4-11-40-14-16-42-18-19-43-17-15-41-12-5-7-23(33)8-6-13-44-27-21-25(32(37)38)24(20-26(27)39-3)22(2)45-30(36)46-31-28(34)9-10-29(31)35/h1,20-22H,5-19H2,2-3H3
InChIKeyVXHAXTPZUQPWDC-UHFFFAOYSA-N
XLogP3.09
TPSA188.50 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.65
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

[1-(4,5-dimethoxy-2-nitrophenyl)-3-methylbutyl] (2,5-dioxopyrrolidin-1-yl) carbonate
CID 121371655
7-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[1-(5-methoxy-2-nitro-4-prop-2-enoyloxyphenyl)ethyl] heptanedioate
CID 170751512
1-[1-[4-[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxycarbonyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 122593375
1-[5-methoxy-4-[4-(methylamino)-4-oxobutoxy]-2-nitrophenyl]ethyl N-methylcarbamate
CID 166938665
2-[2-[4-[2-methoxy-5-nitro-4-(1-prop-2-enoyloxyethyl)phenoxy]butanoylamino]ethoxy]ethyl prop-2-enoate
CID 163215079
4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrophenoxy]butanamide
CID 143819492
methyl 4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]butanoate;hydrochloride
CID 127255383
1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethyl N-methylcarbamate
CID 168725746
1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butoxy]phenyl]ethyl dodecanoate
CID 121325777
3-[1-[2-[2-[2-[5-[2-methoxy-5-nitro-4-[1-(4-nitrophenoxy)carbonyloxyethyl]phenoxy]-4-oxopentoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoic acid
CID 160662288
1-[4-[4-[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethyl acetate;ethane
CID 178093800
1-(4,5-dimethoxy-2-nitrophenyl)ethyl 5-trimethoxysilylpentanoate
CID 102027643

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 1-[5-methoxy-2-nitro-4-[4-oxo-7-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]heptoxy]phenyl]ethyl carbonate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 1-[5-methoxy-2-nitro-4-[4-oxo-7-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]heptoxy]phenyl]ethyl carbonate (CID 157433599) is (2,5-dioxopyrrolidin-1-yl) 1-[5-methoxy-2-nitro-4-[4-oxo-7-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]heptoxy]phenyl]ethyl carbonate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 1-[5-methoxy-2-nitro-4-[4-oxo-7-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]heptoxy]phenyl]ethyl carbonate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 1-[5-methoxy-2-nitro-4-[4-oxo-7-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]heptoxy]phenyl]ethyl carbonate is C#CCOCCOCCOCCOCCCC(=O)CCCOc1cc([N+](=O)[O-])c(C(C)OC(=O)ON2C(=O)CCC2=O)cc1OC.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 1-[5-methoxy-2-nitro-4-[4-oxo-7-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]heptoxy]phenyl]ethyl carbonate?
The InChIKey is VXHAXTPZUQPWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O14/c1-4-11-40-14-16-42-18-19-43-17-15-41-12-5-7-23(33)8-6-13-44-27-21-25(32(37)38)24(20-26(27)39-3)22(2)45-30(36)46-31-28(34)9-10-29(31)35/h1,20-22H,5-19H2,2-3H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 1-[5-methoxy-2-nitro-4-[4-oxo-7-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]heptoxy]phenyl]ethyl carbonate?
(2,5-dioxopyrrolidin-1-yl) 1-[5-methoxy-2-nitro-4-[4-oxo-7-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]heptoxy]phenyl]ethyl carbonate has a molecular weight of 652.65 g/mol, XLogP of 3.09, 24 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 1-[5-methoxy-2-nitro-4-[4-oxo-7-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]heptoxy]phenyl]ethyl carbonate is sourced from PubChem (CID 157433599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).