(E)-N-(2-aminophenyl)-3-[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]prop-2-enamide

C26H26N2O6 — CID 164618780

IUPAC(E)-N-(2-aminophenyl)-3-[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]prop-2-enamide
SMILESCOc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)cc1/C=C/C(=O)Nc1ccccc1N
InChIInChI=1S/C26H26N2O6/c1-31-21-11-9-17(25(30)18-14-22(32-2)26(34-4)23(15-18)33-3)13-16(21)10-12-24(29)28-20-8-6-5-7-19(20)27/h5-15H,27H2,1-4H3,(H,28,29)/b12-10+
InChIKeyMZZQUMQTWMDSTM-ZRDIBKRKSA-N
MW462.50 g/mol
LogP4.19
Rot. Bonds9

About (E)-N-(2-aminophenyl)-3-[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]prop-2-enamide

(E)-N-(2-aminophenyl)-3-[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]prop-2-enamide (PubChem CID 164618780) has the molecular formula C26H26N2O6 and a molecular weight of 462.50 g/mol. Its IUPAC name is (E)-N-(2-aminophenyl)-3-[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-aminophenyl)-3-[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]prop-2-enamide
PubChem CID164618780
Molecular FormulaC26H26N2O6
Molecular Weight462.50 g/mol
Exact Mass462.18
IUPAC Name(E)-N-(2-aminophenyl)-3-[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]prop-2-enamide
SMILESCOc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)cc1/C=C/C(=O)Nc1ccccc1N
InChIInChI=1S/C26H26N2O6/c1-31-21-11-9-17(25(30)18-14-22(32-2)26(34-4)23(15-18)33-3)13-16(21)10-12-24(29)28-20-8-6-5-7-19(20)27/h5-15H,27H2,1-4H3,(H,28,29)/b12-10+
InChIKeyMZZQUMQTWMDSTM-ZRDIBKRKSA-N
XLogP4.19
TPSA109.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-aminophenyl)-3-[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(2-aminophenyl)-3-[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]prop-2-enamide (CID 164618780) is (E)-N-(2-aminophenyl)-3-[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2-aminophenyl)-3-[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(2-aminophenyl)-3-[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]prop-2-enamide is COc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)cc1/C=C/C(=O)Nc1ccccc1N.
What is the InChIKey of (E)-N-(2-aminophenyl)-3-[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]prop-2-enamide?
The InChIKey is MZZQUMQTWMDSTM-ZRDIBKRKSA-N. The full InChI is InChI=1S/C26H26N2O6/c1-31-21-11-9-17(25(30)18-14-22(32-2)26(34-4)23(15-18)33-3)13-16(21)10-12-24(29)28-20-8-6-5-7-19(20)27/h5-15H,27H2,1-4H3,(H,28,29)/b12-10+.
What are the key properties of (E)-N-(2-aminophenyl)-3-[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]prop-2-enamide?
(E)-N-(2-aminophenyl)-3-[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]prop-2-enamide has a molecular weight of 462.50 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-aminophenyl)-3-[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]prop-2-enamide is sourced from PubChem (CID 164618780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).