methyl 3-[[(E)-2-[(2-methoxybenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate

C25H21N3O7 — CID 1362208

IUPACmethyl 3-[[(E)-2-[(2-methoxybenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)/C(=C\c2cccc([N+](=O)[O-])c2)NC(=O)c2ccccc2OC)c1
InChIInChI=1S/C25H21N3O7/c1-34-22-12-4-3-11-20(22)23(29)27-21(14-16-7-5-10-19(13-16)28(32)33)24(30)26-18-9-6-8-17(15-18)25(31)35-2/h3-15H,1-2H3,(H,26,30)(H,27,29)/b21-14+
InChIKeyRYNUSEXXQDQYBO-KGENOOAVSA-N
MW475.46 g/mol
LogP3.80
Rot. Bonds8

About methyl 3-[[(E)-2-[(2-methoxybenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate

methyl 3-[[(E)-2-[(2-methoxybenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate (PubChem CID 1362208) has the molecular formula C25H21N3O7 and a molecular weight of 475.46 g/mol. Its IUPAC name is methyl 3-[[(E)-2-[(2-methoxybenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(E)-2-[(2-methoxybenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate
PubChem CID1362208
Molecular FormulaC25H21N3O7
Molecular Weight475.46 g/mol
Exact Mass475.14
IUPAC Namemethyl 3-[[(E)-2-[(2-methoxybenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)/C(=C\c2cccc([N+](=O)[O-])c2)NC(=O)c2ccccc2OC)c1
InChIInChI=1S/C25H21N3O7/c1-34-22-12-4-3-11-20(22)23(29)27-21(14-16-7-5-10-19(13-16)28(32)33)24(30)26-18-9-6-8-17(15-18)25(31)35-2/h3-15H,1-2H3,(H,26,30)(H,27,29)/b21-14+
InChIKeyRYNUSEXXQDQYBO-KGENOOAVSA-N
XLogP3.80
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.46
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(E)-2-[(2-methoxybenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 3-[[(E)-2-[(2-methoxybenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate (CID 1362208) is methyl 3-[[(E)-2-[(2-methoxybenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[(E)-2-[(2-methoxybenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[(E)-2-[(2-methoxybenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)/C(=C\c2cccc([N+](=O)[O-])c2)NC(=O)c2ccccc2OC)c1.
What is the InChIKey of methyl 3-[[(E)-2-[(2-methoxybenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is RYNUSEXXQDQYBO-KGENOOAVSA-N. The full InChI is InChI=1S/C25H21N3O7/c1-34-22-12-4-3-11-20(22)23(29)27-21(14-16-7-5-10-19(13-16)28(32)33)24(30)26-18-9-6-8-17(15-18)25(31)35-2/h3-15H,1-2H3,(H,26,30)(H,27,29)/b21-14+.
What are the key properties of methyl 3-[[(E)-2-[(2-methoxybenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate?
methyl 3-[[(E)-2-[(2-methoxybenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 475.46 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(E)-2-[(2-methoxybenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 1362208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).