[3-hydroxy-4-[[4-[2-(2-nitrophenyl)propoxycarbonyloxy]phenyl]-phenylmethyl]phenyl] 2-(2-nitrophenyl)propyl carbonate

C39H34N2O11 — CID 87702237

IUPAC[3-hydroxy-4-[[4-[2-(2-nitrophenyl)propoxycarbonyloxy]phenyl]-phenylmethyl]phenyl] 2-(2-nitrophenyl)propyl carbonate
SMILESCC(COC(=O)Oc1ccc(C(c2ccccc2)c2ccc(OC(=O)OCC(C)c3ccccc3[N+](=O)[O-])cc2O)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C39H34N2O11/c1-25(31-12-6-8-14-34(31)40(45)46)23-49-38(43)51-29-18-16-28(17-19-29)37(27-10-4-3-5-11-27)33-21-20-30(22-36(33)42)52-39(44)50-24-26(2)32-13-7-9-15-35(32)41(47)48/h3-22,25-26,37,42H,23-24H2,1-2H3
InChIKeyKSMZUOXJDXZJCK-UHFFFAOYSA-N
MW706.70 g/mol
LogP9.03
Rot. Bonds13

About [3-hydroxy-4-[[4-[2-(2-nitrophenyl)propoxycarbonyloxy]phenyl]-phenylmethyl]phenyl] 2-(2-nitrophenyl)propyl carbonate

[3-hydroxy-4-[[4-[2-(2-nitrophenyl)propoxycarbonyloxy]phenyl]-phenylmethyl]phenyl] 2-(2-nitrophenyl)propyl carbonate (PubChem CID 87702237) has the molecular formula C39H34N2O11 and a molecular weight of 706.70 g/mol. Its IUPAC name is [3-hydroxy-4-[[4-[2-(2-nitrophenyl)propoxycarbonyloxy]phenyl]-phenylmethyl]phenyl] 2-(2-nitrophenyl)propyl carbonate.

Molecular Properties

Compound Name[3-hydroxy-4-[[4-[2-(2-nitrophenyl)propoxycarbonyloxy]phenyl]-phenylmethyl]phenyl] 2-(2-nitrophenyl)propyl carbonate
PubChem CID87702237
Molecular FormulaC39H34N2O11
Molecular Weight706.70 g/mol
Exact Mass706.22
IUPAC Name[3-hydroxy-4-[[4-[2-(2-nitrophenyl)propoxycarbonyloxy]phenyl]-phenylmethyl]phenyl] 2-(2-nitrophenyl)propyl carbonate
SMILESCC(COC(=O)Oc1ccc(C(c2ccccc2)c2ccc(OC(=O)OCC(C)c3ccccc3[N+](=O)[O-])cc2O)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C39H34N2O11/c1-25(31-12-6-8-14-34(31)40(45)46)23-49-38(43)51-29-18-16-28(17-19-29)37(27-10-4-3-5-11-27)33-21-20-30(22-36(33)42)52-39(44)50-24-26(2)32-13-7-9-15-35(32)41(47)48/h3-22,25-26,37,42H,23-24H2,1-2H3
InChIKeyKSMZUOXJDXZJCK-UHFFFAOYSA-N
XLogP9.03
TPSA177.57 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500706.70
LogP ≤ 59.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [3-hydroxy-4-[[4-[2-(2-nitrophenyl)propoxycarbonyloxy]phenyl]-phenylmethyl]phenyl] 2-(2-nitrophenyl)propyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[hydroxy-(4-methoxyphenyl)-[4-[2-(2-nitrophenyl)propoxycarbonyloxy]phenyl]methyl]phenyl] 2-(2-nitrophenyl)propyl carbonate
CID 87702267
phenyl 2-(2-nitrophenyl)-2-phenylacetate
CID 23292464
(3,4-dinitrophenyl) phenyl carbonate
CID 71371152
phenyl 2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoate
CID 15524888
2-(2-nitrophenyl)propyl N-heptoxycarbamate
CID 59030225
[2-(2-nitroanilino)-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7228228
1-(1-chlorosulfonyloxypropan-2-yl)-2-nitrobenzene
CID 22280826
2-(2-nitrophenyl)propyl 3-methyl-1H-imidazol-3-ium-2-carboxylate chloride
CID 23513296
diphenyl 2-[hydroxy-(2-nitrophenyl)methyl]-4-methylidenepentanedioate
CID 15524894
methyl (2S)-2-hydroxy-2-(2-nitrophenyl)acetate
CID 7054379
methyl (2S)-2-(2-nitrophenyl)propanoate
CID 129390195
ethyl 2-[2-[2-(2-nitrophenyl)propoxycarbonylamino]ethylamino]acetate
CID 134865784

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-4-[[4-[2-(2-nitrophenyl)propoxycarbonyloxy]phenyl]-phenylmethyl]phenyl] 2-(2-nitrophenyl)propyl carbonate?
The IUPAC name of [3-hydroxy-4-[[4-[2-(2-nitrophenyl)propoxycarbonyloxy]phenyl]-phenylmethyl]phenyl] 2-(2-nitrophenyl)propyl carbonate (CID 87702237) is [3-hydroxy-4-[[4-[2-(2-nitrophenyl)propoxycarbonyloxy]phenyl]-phenylmethyl]phenyl] 2-(2-nitrophenyl)propyl carbonate.
What is the SMILES notation for [3-hydroxy-4-[[4-[2-(2-nitrophenyl)propoxycarbonyloxy]phenyl]-phenylmethyl]phenyl] 2-(2-nitrophenyl)propyl carbonate?
The canonical SMILES for [3-hydroxy-4-[[4-[2-(2-nitrophenyl)propoxycarbonyloxy]phenyl]-phenylmethyl]phenyl] 2-(2-nitrophenyl)propyl carbonate is CC(COC(=O)Oc1ccc(C(c2ccccc2)c2ccc(OC(=O)OCC(C)c3ccccc3[N+](=O)[O-])cc2O)cc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [3-hydroxy-4-[[4-[2-(2-nitrophenyl)propoxycarbonyloxy]phenyl]-phenylmethyl]phenyl] 2-(2-nitrophenyl)propyl carbonate?
The InChIKey is KSMZUOXJDXZJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34N2O11/c1-25(31-12-6-8-14-34(31)40(45)46)23-49-38(43)51-29-18-16-28(17-19-29)37(27-10-4-3-5-11-27)33-21-20-30(22-36(33)42)52-39(44)50-24-26(2)32-13-7-9-15-35(32)41(47)48/h3-22,25-26,37,42H,23-24H2,1-2H3.
What are the key properties of [3-hydroxy-4-[[4-[2-(2-nitrophenyl)propoxycarbonyloxy]phenyl]-phenylmethyl]phenyl] 2-(2-nitrophenyl)propyl carbonate?
[3-hydroxy-4-[[4-[2-(2-nitrophenyl)propoxycarbonyloxy]phenyl]-phenylmethyl]phenyl] 2-(2-nitrophenyl)propyl carbonate has a molecular weight of 706.70 g/mol, XLogP of 9.03, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-4-[[4-[2-(2-nitrophenyl)propoxycarbonyloxy]phenyl]-phenylmethyl]phenyl] 2-(2-nitrophenyl)propyl carbonate is sourced from PubChem (CID 87702237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).