(E)-3-(3-amino-4-methoxyphenyl)-N-[2-hydroxy-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide

C27H28N2O6 — CID 135359428

IUPAC(E)-3-(3-amino-4-methoxyphenyl)-N-[2-hydroxy-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc(/C=C/c3cc(OC)c(OC)c(OC)c3)cc2O)cc1N
InChIInChI=1S/C27H28N2O6/c1-32-23-11-8-17(13-20(23)28)9-12-26(31)29-21-10-7-18(14-22(21)30)5-6-19-15-24(33-2)27(35-4)25(16-19)34-3/h5-16,30H,28H2,1-4H3,(H,29,31)/b6-5+,12-9+
InChIKeyUHQXCHAWAWIYJI-HFACTSAFSA-N
MW476.53 g/mol
LogP4.83
Rot. Bonds9

About (E)-3-(3-amino-4-methoxyphenyl)-N-[2-hydroxy-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide

(E)-3-(3-amino-4-methoxyphenyl)-N-[2-hydroxy-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide (PubChem CID 135359428) has the molecular formula C27H28N2O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is (E)-3-(3-amino-4-methoxyphenyl)-N-[2-hydroxy-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-amino-4-methoxyphenyl)-N-[2-hydroxy-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
PubChem CID135359428
Molecular FormulaC27H28N2O6
Molecular Weight476.53 g/mol
Exact Mass476.19
IUPAC Name(E)-3-(3-amino-4-methoxyphenyl)-N-[2-hydroxy-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc(/C=C/c3cc(OC)c(OC)c(OC)c3)cc2O)cc1N
InChIInChI=1S/C27H28N2O6/c1-32-23-11-8-17(13-20(23)28)9-12-26(31)29-21-10-7-18(14-22(21)30)5-6-19-15-24(33-2)27(35-4)25(16-19)34-3/h5-16,30H,28H2,1-4H3,(H,29,31)/b6-5+,12-9+
InChIKeyUHQXCHAWAWIYJI-HFACTSAFSA-N
XLogP4.83
TPSA112.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,4-dihydroxyphenyl)-N-[2-hydroxy-4-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359982
(E)-3-(2-aminophenyl)-N-[2-hydroxy-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 134197471
(E)-3-(3-amino-4-methoxyphenyl)-N-[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359458
(E)-3-(3-amino-4,5-dimethoxyphenyl)-N-[3-hydroxy-2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359847
(E)-N-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 155816075
(E)-3-(4-aminophenyl)-N-[2-methoxy-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359857
(E)-3-(3,4-dimethoxyphenyl)-N-[2-hydroxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359579
(E)-3-(3,4-dimethoxyphenyl)-N-[2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 134197468
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-hydroxy-3-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359992
(E)-3-(4-amino-3-methoxyphenyl)-N-[4-methoxy-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135360001
(E)-3-(3,4-difluorophenyl)-N-[3-hydroxy-2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359793
(E)-3-(2-aminophenyl)-N-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359897

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-amino-4-methoxyphenyl)-N-[2-hydroxy-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-amino-4-methoxyphenyl)-N-[2-hydroxy-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide (CID 135359428) is (E)-3-(3-amino-4-methoxyphenyl)-N-[2-hydroxy-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-amino-4-methoxyphenyl)-N-[2-hydroxy-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-amino-4-methoxyphenyl)-N-[2-hydroxy-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2ccc(/C=C/c3cc(OC)c(OC)c(OC)c3)cc2O)cc1N.
What is the InChIKey of (E)-3-(3-amino-4-methoxyphenyl)-N-[2-hydroxy-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide?
The InChIKey is UHQXCHAWAWIYJI-HFACTSAFSA-N. The full InChI is InChI=1S/C27H28N2O6/c1-32-23-11-8-17(13-20(23)28)9-12-26(31)29-21-10-7-18(14-22(21)30)5-6-19-15-24(33-2)27(35-4)25(16-19)34-3/h5-16,30H,28H2,1-4H3,(H,29,31)/b6-5+,12-9+.
What are the key properties of (E)-3-(3-amino-4-methoxyphenyl)-N-[2-hydroxy-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide?
(E)-3-(3-amino-4-methoxyphenyl)-N-[2-hydroxy-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide has a molecular weight of 476.53 g/mol, XLogP of 4.83, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-amino-4-methoxyphenyl)-N-[2-hydroxy-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide is sourced from PubChem (CID 135359428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).