dimethyl 5-(4-methoxycarbonyl-2-nitrophenoxy)benzene-1,3-dicarboxylate

C18H15NO9 — CID 1270793

IUPACdimethyl 5-(4-methoxycarbonyl-2-nitrophenoxy)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Oc2ccc(C(=O)OC)cc2[N+](=O)[O-])cc(C(=O)OC)c1
InChIInChI=1S/C18H15NO9/c1-25-16(20)10-4-5-15(14(9-10)19(23)24)28-13-7-11(17(21)26-2)6-12(8-13)18(22)27-3/h4-9H,1-3H3
InChIKeyNZUIFJUDFWPJPN-UHFFFAOYSA-N
MW389.32 g/mol
LogP2.75
Rot. Bonds6

About dimethyl 5-(4-methoxycarbonyl-2-nitrophenoxy)benzene-1,3-dicarboxylate

dimethyl 5-(4-methoxycarbonyl-2-nitrophenoxy)benzene-1,3-dicarboxylate (PubChem CID 1270793) has the molecular formula C18H15NO9 and a molecular weight of 389.32 g/mol. Its IUPAC name is dimethyl 5-(4-methoxycarbonyl-2-nitrophenoxy)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(4-methoxycarbonyl-2-nitrophenoxy)benzene-1,3-dicarboxylate
PubChem CID1270793
Molecular FormulaC18H15NO9
Molecular Weight389.32 g/mol
Exact Mass389.07
IUPAC Namedimethyl 5-(4-methoxycarbonyl-2-nitrophenoxy)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Oc2ccc(C(=O)OC)cc2[N+](=O)[O-])cc(C(=O)OC)c1
InChIInChI=1S/C18H15NO9/c1-25-16(20)10-4-5-15(14(9-10)19(23)24)28-13-7-11(17(21)26-2)6-12(8-13)18(22)27-3/h4-9H,1-3H3
InChIKeyNZUIFJUDFWPJPN-UHFFFAOYSA-N
XLogP2.75
TPSA131.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.32
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-Benzenedicarboxylic acid, 5-(2-amino-4-(methoxycarbonyl)phenoxy)-, dimethyl ester
CID 653314
4-Methoxy-3-nitrobenzoic acid
CID 66640
4-Methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]benzaldehyde
CID 673671
4-Ethoxy-3-nitrobenzoic acid
CID 679478
1-[4-Methoxy-3-[(2-nitrophenoxy)methyl]phenyl]ethanone
CID 2500369
3-(2-Nitrophenoxy)benzoic acid
CID 691554
4-Nitrophenyl 4-methoxybenzoate
CID 346057
Methyl 4-methoxy-3-nitrobenzoate
CID 602104
5-(4-Carboxy-2-nitrophenoxy)isophthalic acid
CID 3411477
Methyl 4-benzyloxy-3-nitrobenzoate
CID 289857
4-Methoxy-3-nitrophenyl phenyl ketone
CID 3600181
1,2-Bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(4-methoxycarbonyl-2-nitrophenoxy)benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-(4-methoxycarbonyl-2-nitrophenoxy)benzene-1,3-dicarboxylate (CID 1270793) is dimethyl 5-(4-methoxycarbonyl-2-nitrophenoxy)benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-(4-methoxycarbonyl-2-nitrophenoxy)benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-(4-methoxycarbonyl-2-nitrophenoxy)benzene-1,3-dicarboxylate is COC(=O)c1cc(Oc2ccc(C(=O)OC)cc2[N+](=O)[O-])cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-(4-methoxycarbonyl-2-nitrophenoxy)benzene-1,3-dicarboxylate?
The InChIKey is NZUIFJUDFWPJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO9/c1-25-16(20)10-4-5-15(14(9-10)19(23)24)28-13-7-11(17(21)26-2)6-12(8-13)18(22)27-3/h4-9H,1-3H3.
What are the key properties of dimethyl 5-(4-methoxycarbonyl-2-nitrophenoxy)benzene-1,3-dicarboxylate?
dimethyl 5-(4-methoxycarbonyl-2-nitrophenoxy)benzene-1,3-dicarboxylate has a molecular weight of 389.32 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(4-methoxycarbonyl-2-nitrophenoxy)benzene-1,3-dicarboxylate is sourced from PubChem (CID 1270793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).