[2-methoxy-5-[3-[2-[(3-methoxyphenoxy)methyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate

C26H25NO6 — CID 67340660

IUPAC[2-methoxy-5-[3-[2-[(3-methoxyphenoxy)methyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate
SMILESCOc1cccc(OCc2ccccc2NC(=O)C=Cc2ccc(OC)c(OC(C)=O)c2)c1
InChIInChI=1S/C26H25NO6/c1-18(28)33-25-15-19(11-13-24(25)31-3)12-14-26(29)27-23-10-5-4-7-20(23)17-32-22-9-6-8-21(16-22)30-2/h4-16H,17H2,1-3H3,(H,27,29)
InChIKeyUXWGZJYWRGMAJS-UHFFFAOYSA-N
MW447.49 g/mol
LogP4.86
Rot. Bonds9

About [2-methoxy-5-[3-[2-[(3-methoxyphenoxy)methyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate

[2-methoxy-5-[3-[2-[(3-methoxyphenoxy)methyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate (PubChem CID 67340660) has the molecular formula C26H25NO6 and a molecular weight of 447.49 g/mol. Its IUPAC name is [2-methoxy-5-[3-[2-[(3-methoxyphenoxy)methyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate.

Molecular Properties

Compound Name[2-methoxy-5-[3-[2-[(3-methoxyphenoxy)methyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate
PubChem CID67340660
Molecular FormulaC26H25NO6
Molecular Weight447.49 g/mol
Exact Mass447.17
IUPAC Name[2-methoxy-5-[3-[2-[(3-methoxyphenoxy)methyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate
SMILESCOc1cccc(OCc2ccccc2NC(=O)C=Cc2ccc(OC)c(OC(C)=O)c2)c1
InChIInChI=1S/C26H25NO6/c1-18(28)33-25-15-19(11-13-24(25)31-3)12-14-26(29)27-23-10-5-4-7-20(23)17-32-22-9-6-8-21(16-22)30-2/h4-16H,17H2,1-3H3,(H,27,29)
InChIKeyUXWGZJYWRGMAJS-UHFFFAOYSA-N
XLogP4.86
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-[(E)-3-[2-[(3-chlorophenoxy)methyl]anilino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 67337859
[2-methoxy-5-[(E)-3-oxo-3-[2-[[3-(trifluoromethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] acetate
CID 67338168
[2-methoxy-5-[3-[2-[[3-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate
CID 67338746
[2-methoxy-5-[(E)-3-oxo-3-[2-[[4-(piperidin-4-ylmethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] acetate
CID 143982482
3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enamide
CID 67340064
[2-methoxy-5-[(E)-3-[4-(4-methylpiperazin-1-yl)-2-(phenoxymethyl)anilino]-3-oxoprop-1-enyl]phenyl] acetate
CID 67339020
(E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[(3-piperidin-4-yloxyphenoxy)methyl]phenyl]prop-2-enamide
CID 67338145
(E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[3-(4-methylpiperazin-1-yl)phenoxy]methyl]phenyl]prop-2-enamide
CID 67338219
[5-[(E)-3-(3-chloro-2-methoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 67340370
4-[3-[[2-[[(E)-3-(3-acetyloxy-4-chlorophenyl)prop-2-enoyl]amino]phenyl]methoxy]phenoxy]piperidine-1-carboxylic acid
CID 142787728
(E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[3-(5-methyl-1,2-dihydroimidazol-3-yl)phenoxy]methyl]phenyl]prop-2-enamide
CID 89070661
[5-[3-(1,3-benzoxazol-4-ylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 67338290

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[3-[2-[(3-methoxyphenoxy)methyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate?
The IUPAC name of [2-methoxy-5-[3-[2-[(3-methoxyphenoxy)methyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate (CID 67340660) is [2-methoxy-5-[3-[2-[(3-methoxyphenoxy)methyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate.
What is the SMILES notation for [2-methoxy-5-[3-[2-[(3-methoxyphenoxy)methyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate?
The canonical SMILES for [2-methoxy-5-[3-[2-[(3-methoxyphenoxy)methyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate is COc1cccc(OCc2ccccc2NC(=O)C=Cc2ccc(OC)c(OC(C)=O)c2)c1.
What is the InChIKey of [2-methoxy-5-[3-[2-[(3-methoxyphenoxy)methyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate?
The InChIKey is UXWGZJYWRGMAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO6/c1-18(28)33-25-15-19(11-13-24(25)31-3)12-14-26(29)27-23-10-5-4-7-20(23)17-32-22-9-6-8-21(16-22)30-2/h4-16H,17H2,1-3H3,(H,27,29).
What are the key properties of [2-methoxy-5-[3-[2-[(3-methoxyphenoxy)methyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate?
[2-methoxy-5-[3-[2-[(3-methoxyphenoxy)methyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate has a molecular weight of 447.49 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[3-[2-[(3-methoxyphenoxy)methyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate is sourced from PubChem (CID 67340660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).