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

C27H27NO5 — CID 154196778

IUPAC3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylprop-2-en-1-one
SMILESCOc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1NC=CC(=O)c1ccccc1
InChIInChI=1S/C27H27NO5/c1-30-24-13-12-19(10-11-20-17-25(31-2)27(33-4)26(18-20)32-3)16-22(24)28-15-14-23(29)21-8-6-5-7-9-21/h5-18,28H,1-4H3
InChIKeyMHVDQQMOGQMHBY-UHFFFAOYSA-N
MW445.52 g/mol
LogP5.70
Rot. Bonds10

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

3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylprop-2-en-1-one (PubChem CID 154196778) has the molecular formula C27H27NO5 and a molecular weight of 445.52 g/mol. Its IUPAC name is 3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylprop-2-en-1-one
PubChem CID154196778
Molecular FormulaC27H27NO5
Molecular Weight445.52 g/mol
Exact Mass445.19
IUPAC Name3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylprop-2-en-1-one
SMILESCOc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1NC=CC(=O)c1ccccc1
InChIInChI=1S/C27H27NO5/c1-30-24-13-12-19(10-11-20-17-25(31-2)27(33-4)26(18-20)32-3)16-22(24)28-15-14-23(29)21-8-6-5-7-9-21/h5-18,28H,1-4H3
InChIKeyMHVDQQMOGQMHBY-UHFFFAOYSA-N
XLogP5.70
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylprop-2-en-1-one
CID 140697976
3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylprop-2-en-1-one
CID 154189228
1-(3-amino-4-methoxyphenyl)-3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 154157650
1-phenyl-3-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 154121936
(Z)-3-[2-hydroxy-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylprop-2-en-1-one
CID 118495376
(Z)-1-(2-aminophenyl)-3-[2,3-dimethoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 118495394
3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(3-fluorophenyl)prop-2-en-1-one
CID 154199857
3-[3-bromo-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 154362756
(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)-3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-methylphenyl)prop-2-en-1-one
CID 118506959
N-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-phenylprop-2-enamide
CID 135359423
(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

Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylprop-2-en-1-one?
The IUPAC name of 3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylprop-2-en-1-one (CID 154196778) is 3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylprop-2-en-1-one.
What is the SMILES notation for 3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylprop-2-en-1-one?
The canonical SMILES for 3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylprop-2-en-1-one is COc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1NC=CC(=O)c1ccccc1.
What is the InChIKey of 3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylprop-2-en-1-one?
The InChIKey is MHVDQQMOGQMHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO5/c1-30-24-13-12-19(10-11-20-17-25(31-2)27(33-4)26(18-20)32-3)16-22(24)28-15-14-23(29)21-8-6-5-7-9-21/h5-18,28H,1-4H3.
What are the key properties of 3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylprop-2-en-1-one?
3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylprop-2-en-1-one has a molecular weight of 445.52 g/mol, XLogP of 5.70, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 154196778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).