ethyl 2-[[4-(4-methoxyanilino)-4-oxobutanoyl]amino]-3-(4-methoxy-3-nitrophenyl)propanoate

C23H27N3O8 — CID 3111561

IUPACethyl 2-[[4-(4-methoxyanilino)-4-oxobutanoyl]amino]-3-(4-methoxy-3-nitrophenyl)propanoate
SMILESCCOC(=O)C(Cc1ccc(OC)c([N+](=O)[O-])c1)NC(=O)CCC(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C23H27N3O8/c1-4-34-23(29)18(13-15-5-10-20(33-3)19(14-15)26(30)31)25-22(28)12-11-21(27)24-16-6-8-17(32-2)9-7-16/h5-10,14,18H,4,11-13H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyHGNDKXRZYKEVKV-UHFFFAOYSA-N
MW473.48 g/mol
LogP2.62
Rot. Bonds12

About ethyl 2-[[4-(4-methoxyanilino)-4-oxobutanoyl]amino]-3-(4-methoxy-3-nitrophenyl)propanoate

ethyl 2-[[4-(4-methoxyanilino)-4-oxobutanoyl]amino]-3-(4-methoxy-3-nitrophenyl)propanoate (PubChem CID 3111561) has the molecular formula C23H27N3O8 and a molecular weight of 473.48 g/mol. Its IUPAC name is ethyl 2-[[4-(4-methoxyanilino)-4-oxobutanoyl]amino]-3-(4-methoxy-3-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-[[4-(4-methoxyanilino)-4-oxobutanoyl]amino]-3-(4-methoxy-3-nitrophenyl)propanoate
PubChem CID3111561
Molecular FormulaC23H27N3O8
Molecular Weight473.48 g/mol
Exact Mass473.18
IUPAC Nameethyl 2-[[4-(4-methoxyanilino)-4-oxobutanoyl]amino]-3-(4-methoxy-3-nitrophenyl)propanoate
SMILESCCOC(=O)C(Cc1ccc(OC)c([N+](=O)[O-])c1)NC(=O)CCC(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C23H27N3O8/c1-4-34-23(29)18(13-15-5-10-20(33-3)19(14-15)26(30)31)25-22(28)12-11-21(27)24-16-6-8-17(32-2)9-7-16/h5-10,14,18H,4,11-13H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyHGNDKXRZYKEVKV-UHFFFAOYSA-N
XLogP2.62
TPSA146.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 52.62
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(4-methoxyanilino)-4-oxobutanoyl]amino]-3-(4-methoxy-3-nitrophenyl)propanoate?
The IUPAC name of ethyl 2-[[4-(4-methoxyanilino)-4-oxobutanoyl]amino]-3-(4-methoxy-3-nitrophenyl)propanoate (CID 3111561) is ethyl 2-[[4-(4-methoxyanilino)-4-oxobutanoyl]amino]-3-(4-methoxy-3-nitrophenyl)propanoate.
What is the SMILES notation for ethyl 2-[[4-(4-methoxyanilino)-4-oxobutanoyl]amino]-3-(4-methoxy-3-nitrophenyl)propanoate?
The canonical SMILES for ethyl 2-[[4-(4-methoxyanilino)-4-oxobutanoyl]amino]-3-(4-methoxy-3-nitrophenyl)propanoate is CCOC(=O)C(Cc1ccc(OC)c([N+](=O)[O-])c1)NC(=O)CCC(=O)Nc1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[[4-(4-methoxyanilino)-4-oxobutanoyl]amino]-3-(4-methoxy-3-nitrophenyl)propanoate?
The InChIKey is HGNDKXRZYKEVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O8/c1-4-34-23(29)18(13-15-5-10-20(33-3)19(14-15)26(30)31)25-22(28)12-11-21(27)24-16-6-8-17(32-2)9-7-16/h5-10,14,18H,4,11-13H2,1-3H3,(H,24,27)(H,25,28).
What are the key properties of ethyl 2-[[4-(4-methoxyanilino)-4-oxobutanoyl]amino]-3-(4-methoxy-3-nitrophenyl)propanoate?
ethyl 2-[[4-(4-methoxyanilino)-4-oxobutanoyl]amino]-3-(4-methoxy-3-nitrophenyl)propanoate has a molecular weight of 473.48 g/mol, XLogP of 2.62, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(4-methoxyanilino)-4-oxobutanoyl]amino]-3-(4-methoxy-3-nitrophenyl)propanoate is sourced from PubChem (CID 3111561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).