[2-methoxy-5-[3-[2-[[3-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate

C31H34N2O6 — CID 67338746

IUPAC[2-methoxy-5-[3-[2-[[3-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate
SMILESCOc1ccc(C=CC(=O)Nc2ccccc2COc2cccc(OC3CCN(C)CC3)c2)cc1OC(C)=O
InChIInChI=1S/C31H34N2O6/c1-22(34)38-30-19-23(11-13-29(30)36-3)12-14-31(35)32-28-10-5-4-7-24(28)21-37-26-8-6-9-27(20-26)39-25-15-17-33(2)18-16-25/h4-14,19-20,25H,15-18,21H2,1-3H3,(H,32,35)
InChIKeyBVBVMDDFDRBZSV-UHFFFAOYSA-N
MW530.62 g/mol
LogP5.32
Rot. Bonds10

About [2-methoxy-5-[3-[2-[[3-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate

[2-methoxy-5-[3-[2-[[3-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate (PubChem CID 67338746) has the molecular formula C31H34N2O6 and a molecular weight of 530.62 g/mol. Its IUPAC name is [2-methoxy-5-[3-[2-[[3-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate.

Molecular Properties

Compound Name[2-methoxy-5-[3-[2-[[3-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate
PubChem CID67338746
Molecular FormulaC31H34N2O6
Molecular Weight530.62 g/mol
Exact Mass530.24
IUPAC Name[2-methoxy-5-[3-[2-[[3-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate
SMILESCOc1ccc(C=CC(=O)Nc2ccccc2COc2cccc(OC3CCN(C)CC3)c2)cc1OC(C)=O
InChIInChI=1S/C31H34N2O6/c1-22(34)38-30-19-23(11-13-29(30)36-3)12-14-31(35)32-28-10-5-4-7-24(28)21-37-26-8-6-9-27(20-26)39-25-15-17-33(2)18-16-25/h4-14,19-20,25H,15-18,21H2,1-3H3,(H,32,35)
InChIKeyBVBVMDDFDRBZSV-UHFFFAOYSA-N
XLogP5.32
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.62
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[2-methoxy-5-[3-[2-[(3-methoxyphenoxy)methyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate
CID 67340660
4-[3-[[2-[[(E)-3-(3-acetyloxy-4-chlorophenyl)prop-2-enoyl]amino]phenyl]methoxy]phenoxy]piperidine-1-carboxylic acid
CID 142787728
[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
(E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[(3-piperidin-4-yloxyphenoxy)methyl]phenyl]prop-2-enamide
CID 67338145
[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-(4-methylpiperazin-1-yl)phenoxy]methyl]phenyl]prop-2-enamide
CID 67338219
[2-methoxy-5-[(E)-3-oxo-3-[2-[[4-(piperidin-4-ylmethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] acetate
CID 143982482
(E)-3-(4-cyano-3-hydroxyphenyl)-N-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]prop-2-enamide
CID 67338200
3-(4-cyano-3-hydroxyphenyl)-N-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]prop-2-enamide
CID 67338201
3-(4-ethoxy-3-methoxyphenyl)-N-[2-[(1-methylpiperidin-4-yl)amino]phenyl]prop-2-enamide
CID 72686620
[2-fluoro-5-[(E)-4-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]-3-oxobut-1-enyl]phenyl] acetate
CID 58387429

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[3-[2-[[3-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate?
The IUPAC name of [2-methoxy-5-[3-[2-[[3-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate (CID 67338746) is [2-methoxy-5-[3-[2-[[3-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate.
What is the SMILES notation for [2-methoxy-5-[3-[2-[[3-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate?
The canonical SMILES for [2-methoxy-5-[3-[2-[[3-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate is COc1ccc(C=CC(=O)Nc2ccccc2COc2cccc(OC3CCN(C)CC3)c2)cc1OC(C)=O.
What is the InChIKey of [2-methoxy-5-[3-[2-[[3-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate?
The InChIKey is BVBVMDDFDRBZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O6/c1-22(34)38-30-19-23(11-13-29(30)36-3)12-14-31(35)32-28-10-5-4-7-24(28)21-37-26-8-6-9-27(20-26)39-25-15-17-33(2)18-16-25/h4-14,19-20,25H,15-18,21H2,1-3H3,(H,32,35).
What are the key properties of [2-methoxy-5-[3-[2-[[3-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate?
[2-methoxy-5-[3-[2-[[3-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate has a molecular weight of 530.62 g/mol, XLogP of 5.32, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[3-[2-[[3-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate is sourced from PubChem (CID 67338746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).