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

C27H28N2O5 — CID 164626307

IUPAC(E)-N-(2-aminophenyl)-3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
SMILESCOc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1/C=C/C(=O)Nc1ccccc1N
InChIInChI=1S/C27H28N2O5/c1-31-23-13-11-18(9-10-19-16-24(32-2)27(34-4)25(17-19)33-3)15-20(23)12-14-26(30)29-22-8-6-5-7-21(22)28/h5-17H,28H2,1-4H3,(H,29,30)/b10-9-,14-12+
InChIKeyLSKAICRTMVFZOZ-FMDFGENTSA-N
MW460.53 g/mol
LogP5.13
Rot. Bonds9

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

(E)-N-(2-aminophenyl)-3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide (PubChem CID 164626307) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is (E)-N-(2-aminophenyl)-3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-aminophenyl)-3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
PubChem CID164626307
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name(E)-N-(2-aminophenyl)-3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
SMILESCOc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1/C=C/C(=O)Nc1ccccc1N
InChIInChI=1S/C27H28N2O5/c1-31-23-13-11-18(9-10-19-16-24(32-2)27(34-4)25(17-19)33-3)15-20(23)12-14-26(30)29-22-8-6-5-7-21(22)28/h5-17H,28H2,1-4H3,(H,29,30)/b10-9-,14-12+
InChIKeyLSKAICRTMVFZOZ-FMDFGENTSA-N
XLogP5.13
TPSA92.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-aminophenyl)-3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(2-aminophenyl)-3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide (CID 164626307) is (E)-N-(2-aminophenyl)-3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2-aminophenyl)-3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(2-aminophenyl)-3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide is COc1ccc(/C=C\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-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide?
The InChIKey is LSKAICRTMVFZOZ-FMDFGENTSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-31-23-13-11-18(9-10-19-16-24(32-2)27(34-4)25(17-19)33-3)15-20(23)12-14-26(30)29-22-8-6-5-7-21(22)28/h5-17H,28H2,1-4H3,(H,29,30)/b10-9-,14-12+.
What are the key properties of (E)-N-(2-aminophenyl)-3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide?
(E)-N-(2-aminophenyl)-3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide has a molecular weight of 460.53 g/mol, XLogP of 5.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-aminophenyl)-3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide is sourced from PubChem (CID 164626307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).