1-(2-aminophenyl)-3-[4-hydroxy-5-methoxy-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one

C27H28N2O6 — CID 154163389

IUPAC1-(2-aminophenyl)-3-[4-hydroxy-5-methoxy-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
SMILESCOc1cc(NC=CC(=O)c2ccccc2N)c(C=Cc2cc(OC)c(OC)c(OC)c2)cc1O
InChIInChI=1S/C27H28N2O6/c1-32-24-16-21(29-12-11-22(30)19-7-5-6-8-20(19)28)18(15-23(24)31)10-9-17-13-25(33-2)27(35-4)26(14-17)34-3/h5-16,29,31H,28H2,1-4H3
InChIKeyWNWQMZRFDHTFLZ-UHFFFAOYSA-N
MW476.53 g/mol
LogP4.99
Rot. Bonds10

About 1-(2-aminophenyl)-3-[4-hydroxy-5-methoxy-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one

1-(2-aminophenyl)-3-[4-hydroxy-5-methoxy-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one (PubChem CID 154163389) has the molecular formula C27H28N2O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is 1-(2-aminophenyl)-3-[4-hydroxy-5-methoxy-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one.

Molecular Properties

Compound Name1-(2-aminophenyl)-3-[4-hydroxy-5-methoxy-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
PubChem CID154163389
Molecular FormulaC27H28N2O6
Molecular Weight476.53 g/mol
Exact Mass476.19
IUPAC Name1-(2-aminophenyl)-3-[4-hydroxy-5-methoxy-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
SMILESCOc1cc(NC=CC(=O)c2ccccc2N)c(C=Cc2cc(OC)c(OC)c(OC)c2)cc1O
InChIInChI=1S/C27H28N2O6/c1-32-24-16-21(29-12-11-22(30)19-7-5-6-8-20(19)28)18(15-23(24)31)10-9-17-13-25(33-2)27(35-4)26(14-17)34-3/h5-16,29,31H,28H2,1-4H3
InChIKeyWNWQMZRFDHTFLZ-UHFFFAOYSA-N
XLogP4.99
TPSA112.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-(2-aminophenyl)-3-[2,3-dimethoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 118495394
(Z)-3-[4-hydroxy-5-methoxy-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(1-methylindol-3-yl)prop-2-en-1-one
CID 118495377
(Z)-1-(2-aminophenyl)-3-[3-chloro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 118495694
1-(2-aminophenyl)-3-[2,3-dimethoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 154161631
1-(3-fluoro-4-methoxyphenyl)-3-[4-hydroxy-5-methoxy-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 154202208
(E)-1-(2-aminophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 12701089
(Z)-1-(4-aminophenyl)-3-[4,5-dimethoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 118495020
(Z)-1-(2-ethylphenyl)-3-[2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 118509342
(Z)-3-[4-chloro-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(2-nitrophenyl)prop-2-en-1-one
CID 118495522
1-(4-aminophenyl)-3-[4-chloro-5-methoxy-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 154156364
3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylprop-2-en-1-one
CID 154196778
(Z)-4-butyl-1-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-4-methylnon-1-en-3-one
CID 134378441

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminophenyl)-3-[4-hydroxy-5-methoxy-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one?
The IUPAC name of 1-(2-aminophenyl)-3-[4-hydroxy-5-methoxy-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one (CID 154163389) is 1-(2-aminophenyl)-3-[4-hydroxy-5-methoxy-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one.
What is the SMILES notation for 1-(2-aminophenyl)-3-[4-hydroxy-5-methoxy-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one?
The canonical SMILES for 1-(2-aminophenyl)-3-[4-hydroxy-5-methoxy-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one is COc1cc(NC=CC(=O)c2ccccc2N)c(C=Cc2cc(OC)c(OC)c(OC)c2)cc1O.
What is the InChIKey of 1-(2-aminophenyl)-3-[4-hydroxy-5-methoxy-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one?
The InChIKey is WNWQMZRFDHTFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O6/c1-32-24-16-21(29-12-11-22(30)19-7-5-6-8-20(19)28)18(15-23(24)31)10-9-17-13-25(33-2)27(35-4)26(14-17)34-3/h5-16,29,31H,28H2,1-4H3.
What are the key properties of 1-(2-aminophenyl)-3-[4-hydroxy-5-methoxy-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one?
1-(2-aminophenyl)-3-[4-hydroxy-5-methoxy-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one has a molecular weight of 476.53 g/mol, XLogP of 4.99, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminophenyl)-3-[4-hydroxy-5-methoxy-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one is sourced from PubChem (CID 154163389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).