[4-[hydroxy-(4-methoxyphenyl)-[4-[2-(2-nitrophenyl)propoxycarbonyloxy]phenyl]methyl]phenyl] 2-(2-nitrophenyl)propyl carbonate

C40H36N2O12 — CID 87702267

IUPAC[4-[hydroxy-(4-methoxyphenyl)-[4-[2-(2-nitrophenyl)propoxycarbonyloxy]phenyl]methyl]phenyl] 2-(2-nitrophenyl)propyl carbonate
SMILESCOc1ccc(C(O)(c2ccc(OC(=O)OCC(C)c3ccccc3[N+](=O)[O-])cc2)c2ccc(OC(=O)OCC(C)c3ccccc3[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C40H36N2O12/c1-26(34-8-4-6-10-36(34)41(46)47)24-51-38(43)53-32-20-14-29(15-21-32)40(45,28-12-18-31(50-3)19-13-28)30-16-22-33(23-17-30)54-39(44)52-25-27(2)35-9-5-7-11-37(35)42(48)49/h4-23,26-27,45H,24-25H2,1-3H3
InChIKeyCIZZFPPYZKNFHQ-UHFFFAOYSA-N
MW736.73 g/mol
LogP8.43
Rot. Bonds14

About [4-[hydroxy-(4-methoxyphenyl)-[4-[2-(2-nitrophenyl)propoxycarbonyloxy]phenyl]methyl]phenyl] 2-(2-nitrophenyl)propyl carbonate

[4-[hydroxy-(4-methoxyphenyl)-[4-[2-(2-nitrophenyl)propoxycarbonyloxy]phenyl]methyl]phenyl] 2-(2-nitrophenyl)propyl carbonate (PubChem CID 87702267) has the molecular formula C40H36N2O12 and a molecular weight of 736.73 g/mol. Its IUPAC name is [4-[hydroxy-(4-methoxyphenyl)-[4-[2-(2-nitrophenyl)propoxycarbonyloxy]phenyl]methyl]phenyl] 2-(2-nitrophenyl)propyl carbonate.

Molecular Properties

Compound Name[4-[hydroxy-(4-methoxyphenyl)-[4-[2-(2-nitrophenyl)propoxycarbonyloxy]phenyl]methyl]phenyl] 2-(2-nitrophenyl)propyl carbonate
PubChem CID87702267
Molecular FormulaC40H36N2O12
Molecular Weight736.73 g/mol
Exact Mass736.23
IUPAC Name[4-[hydroxy-(4-methoxyphenyl)-[4-[2-(2-nitrophenyl)propoxycarbonyloxy]phenyl]methyl]phenyl] 2-(2-nitrophenyl)propyl carbonate
SMILESCOc1ccc(C(O)(c2ccc(OC(=O)OCC(C)c3ccccc3[N+](=O)[O-])cc2)c2ccc(OC(=O)OCC(C)c3ccccc3[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C40H36N2O12/c1-26(34-8-4-6-10-36(34)41(46)47)24-51-38(43)53-32-20-14-29(15-21-32)40(45,28-12-18-31(50-3)19-13-28)30-16-22-33(23-17-30)54-39(44)52-25-27(2)35-9-5-7-11-37(35)42(48)49/h4-23,26-27,45H,24-25H2,1-3H3
InChIKeyCIZZFPPYZKNFHQ-UHFFFAOYSA-N
XLogP8.43
TPSA186.80 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.73
LogP ≤ 58.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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 [4-[hydroxy-(4-methoxyphenyl)-[4-[2-(2-nitrophenyl)propoxycarbonyloxy]phenyl]methyl]phenyl] 2-(2-nitrophenyl)propyl carbonate with MolForge

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Related Compounds

[3-hydroxy-4-[[4-[2-(2-nitrophenyl)propoxycarbonyloxy]phenyl]-phenylmethyl]phenyl] 2-(2-nitrophenyl)propyl carbonate
CID 87702237
3-hydroxy-1-(4-methoxyphenyl)-3-(2-nitrophenyl)propan-1-one
CID 71414206
2-[1-(4-methoxyphenyl)ethoxy]propyl (4-nitrophenyl) carbonate
CID 169443741
methyl (2S)-2-hydroxy-2-(2-nitrophenyl)acetate
CID 7054379
methyl (2S)-2-(2-nitrophenyl)propanoate
CID 129390195
propan-2-yl 3-[(4-methoxybenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637872
2-(2-nitrophenyl)propyl N-heptoxycarbamate
CID 59030225
2-(2-nitrophenyl)propyl N-[2-[2-(2-nitrophenyl)propoxycarbonylamino]-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]carbamate
CID 158566993
1-(1-chlorosulfonyloxypropan-2-yl)-2-nitrobenzene
CID 22280826
methyl 2-(4-methoxyphenyl)-2-(2-nitrophenyl)sulfanylacetate
CID 101383623
2-(2-nitrophenyl)propyl 3-methyl-1H-imidazol-3-ium-2-carboxylate chloride
CID 23513296
S-(4-methoxyphenyl) (2S,3S)-2-fluoro-3-hydroxy-3-(2-nitrophenyl)propanethioate
CID 102533768

Frequently Asked Questions

What is the IUPAC name of [4-[hydroxy-(4-methoxyphenyl)-[4-[2-(2-nitrophenyl)propoxycarbonyloxy]phenyl]methyl]phenyl] 2-(2-nitrophenyl)propyl carbonate?
The IUPAC name of [4-[hydroxy-(4-methoxyphenyl)-[4-[2-(2-nitrophenyl)propoxycarbonyloxy]phenyl]methyl]phenyl] 2-(2-nitrophenyl)propyl carbonate (CID 87702267) is [4-[hydroxy-(4-methoxyphenyl)-[4-[2-(2-nitrophenyl)propoxycarbonyloxy]phenyl]methyl]phenyl] 2-(2-nitrophenyl)propyl carbonate.
What is the SMILES notation for [4-[hydroxy-(4-methoxyphenyl)-[4-[2-(2-nitrophenyl)propoxycarbonyloxy]phenyl]methyl]phenyl] 2-(2-nitrophenyl)propyl carbonate?
The canonical SMILES for [4-[hydroxy-(4-methoxyphenyl)-[4-[2-(2-nitrophenyl)propoxycarbonyloxy]phenyl]methyl]phenyl] 2-(2-nitrophenyl)propyl carbonate is COc1ccc(C(O)(c2ccc(OC(=O)OCC(C)c3ccccc3[N+](=O)[O-])cc2)c2ccc(OC(=O)OCC(C)c3ccccc3[N+](=O)[O-])cc2)cc1.
What is the InChIKey of [4-[hydroxy-(4-methoxyphenyl)-[4-[2-(2-nitrophenyl)propoxycarbonyloxy]phenyl]methyl]phenyl] 2-(2-nitrophenyl)propyl carbonate?
The InChIKey is CIZZFPPYZKNFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N2O12/c1-26(34-8-4-6-10-36(34)41(46)47)24-51-38(43)53-32-20-14-29(15-21-32)40(45,28-12-18-31(50-3)19-13-28)30-16-22-33(23-17-30)54-39(44)52-25-27(2)35-9-5-7-11-37(35)42(48)49/h4-23,26-27,45H,24-25H2,1-3H3.
What are the key properties of [4-[hydroxy-(4-methoxyphenyl)-[4-[2-(2-nitrophenyl)propoxycarbonyloxy]phenyl]methyl]phenyl] 2-(2-nitrophenyl)propyl carbonate?
[4-[hydroxy-(4-methoxyphenyl)-[4-[2-(2-nitrophenyl)propoxycarbonyloxy]phenyl]methyl]phenyl] 2-(2-nitrophenyl)propyl carbonate has a molecular weight of 736.73 g/mol, XLogP of 8.43, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[hydroxy-(4-methoxyphenyl)-[4-[2-(2-nitrophenyl)propoxycarbonyloxy]phenyl]methyl]phenyl] 2-(2-nitrophenyl)propyl carbonate is sourced from PubChem (CID 87702267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).