methyl 2-(4-methoxycarbonyl-2-nitrophenoxy)-4-methyl-6-phenylmethoxybenzoate

C24H21NO8 — CID 67553054

IUPACmethyl 2-(4-methoxycarbonyl-2-nitrophenoxy)-4-methyl-6-phenylmethoxybenzoate
SMILESCOC(=O)c1ccc(Oc2cc(C)cc(OCc3ccccc3)c2C(=O)OC)c([N+](=O)[O-])c1
InChIInChI=1S/C24H21NO8/c1-15-11-20(32-14-16-7-5-4-6-8-16)22(24(27)31-3)21(12-15)33-19-10-9-17(23(26)30-2)13-18(19)25(28)29/h4-13H,14H2,1-3H3
InChIKeyXBZDNQMBTLNOST-UHFFFAOYSA-N
MW451.43 g/mol
LogP4.85
Rot. Bonds8

About methyl 2-(4-methoxycarbonyl-2-nitrophenoxy)-4-methyl-6-phenylmethoxybenzoate

methyl 2-(4-methoxycarbonyl-2-nitrophenoxy)-4-methyl-6-phenylmethoxybenzoate (PubChem CID 67553054) has the molecular formula C24H21NO8 and a molecular weight of 451.43 g/mol. Its IUPAC name is methyl 2-(4-methoxycarbonyl-2-nitrophenoxy)-4-methyl-6-phenylmethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-(4-methoxycarbonyl-2-nitrophenoxy)-4-methyl-6-phenylmethoxybenzoate
PubChem CID67553054
Molecular FormulaC24H21NO8
Molecular Weight451.43 g/mol
Exact Mass451.13
IUPAC Namemethyl 2-(4-methoxycarbonyl-2-nitrophenoxy)-4-methyl-6-phenylmethoxybenzoate
SMILESCOC(=O)c1ccc(Oc2cc(C)cc(OCc3ccccc3)c2C(=O)OC)c([N+](=O)[O-])c1
InChIInChI=1S/C24H21NO8/c1-15-11-20(32-14-16-7-5-4-6-8-16)22(24(27)31-3)21(12-15)33-19-10-9-17(23(26)30-2)13-18(19)25(28)29/h4-13H,14H2,1-3H3
InChIKeyXBZDNQMBTLNOST-UHFFFAOYSA-N
XLogP4.85
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-nitro-4-(2-phenylethoxy)benzoate
CID 51289560
bis(3-nitro-4-phenylmethoxyphenyl)methanone
CID 21234669
ethyl 4-[(3-nitro-4-phenylmethoxybenzoyl)amino]benzoate
CID 66788761
methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814
methyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate
CID 22667033
methyl 3-nitro-4-(trimethylsilylmethoxy)benzoate
CID 56529289
N,N-dimethylmethanamine;methyl 3-methoxy-4-phenylmethoxybenzoate
CID 145103744
methyl 3-acetyl-4-phenylmethoxybenzoate
CID 22101033
(3-methoxycarbonylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 957248
[4-(2-methoxy-4-methylphenoxy)-3-nitrophenyl]-phenylmethanone
CID 9112236
methyl 4-methoxy-3-(4-methoxycarbonyl-2-nitrophenoxy)-5-(4-methoxycarbonylphenoxy)benzoate
CID 11060294
(3-methoxycarbonylphenyl)methyl 4-methyl-3-nitrobenzoate
CID 957055

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methoxycarbonyl-2-nitrophenoxy)-4-methyl-6-phenylmethoxybenzoate?
The IUPAC name of methyl 2-(4-methoxycarbonyl-2-nitrophenoxy)-4-methyl-6-phenylmethoxybenzoate (CID 67553054) is methyl 2-(4-methoxycarbonyl-2-nitrophenoxy)-4-methyl-6-phenylmethoxybenzoate.
What is the SMILES notation for methyl 2-(4-methoxycarbonyl-2-nitrophenoxy)-4-methyl-6-phenylmethoxybenzoate?
The canonical SMILES for methyl 2-(4-methoxycarbonyl-2-nitrophenoxy)-4-methyl-6-phenylmethoxybenzoate is COC(=O)c1ccc(Oc2cc(C)cc(OCc3ccccc3)c2C(=O)OC)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-(4-methoxycarbonyl-2-nitrophenoxy)-4-methyl-6-phenylmethoxybenzoate?
The InChIKey is XBZDNQMBTLNOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO8/c1-15-11-20(32-14-16-7-5-4-6-8-16)22(24(27)31-3)21(12-15)33-19-10-9-17(23(26)30-2)13-18(19)25(28)29/h4-13H,14H2,1-3H3.
What are the key properties of methyl 2-(4-methoxycarbonyl-2-nitrophenoxy)-4-methyl-6-phenylmethoxybenzoate?
methyl 2-(4-methoxycarbonyl-2-nitrophenoxy)-4-methyl-6-phenylmethoxybenzoate has a molecular weight of 451.43 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methoxycarbonyl-2-nitrophenoxy)-4-methyl-6-phenylmethoxybenzoate is sourced from PubChem (CID 67553054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).