[2-methoxy-5-[(E)-3-[4-(4-methylpiperazin-1-yl)-2-(phenoxymethyl)anilino]-3-oxoprop-1-enyl]phenyl] acetate

C30H33N3O5 — CID 67339020

IUPAC[2-methoxy-5-[(E)-3-[4-(4-methylpiperazin-1-yl)-2-(phenoxymethyl)anilino]-3-oxoprop-1-enyl]phenyl] acetate
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc(N3CCN(C)CC3)cc2COc2ccccc2)cc1OC(C)=O
InChIInChI=1S/C30H33N3O5/c1-22(34)38-29-19-23(9-13-28(29)36-3)10-14-30(35)31-27-12-11-25(33-17-15-32(2)16-18-33)20-24(27)21-37-26-7-5-4-6-8-26/h4-14,19-20H,15-18,21H2,1-3H3,(H,31,35)/b14-10+
InChIKeyXONBORHALXFWGL-GXDHUFHOSA-N
MW515.61 g/mol
LogP4.60
Rot. Bonds9

About [2-methoxy-5-[(E)-3-[4-(4-methylpiperazin-1-yl)-2-(phenoxymethyl)anilino]-3-oxoprop-1-enyl]phenyl] acetate

[2-methoxy-5-[(E)-3-[4-(4-methylpiperazin-1-yl)-2-(phenoxymethyl)anilino]-3-oxoprop-1-enyl]phenyl] acetate (PubChem CID 67339020) has the molecular formula C30H33N3O5 and a molecular weight of 515.61 g/mol. Its IUPAC name is [2-methoxy-5-[(E)-3-[4-(4-methylpiperazin-1-yl)-2-(phenoxymethyl)anilino]-3-oxoprop-1-enyl]phenyl] acetate.

Molecular Properties

Compound Name[2-methoxy-5-[(E)-3-[4-(4-methylpiperazin-1-yl)-2-(phenoxymethyl)anilino]-3-oxoprop-1-enyl]phenyl] acetate
PubChem CID67339020
Molecular FormulaC30H33N3O5
Molecular Weight515.61 g/mol
Exact Mass515.24
IUPAC Name[2-methoxy-5-[(E)-3-[4-(4-methylpiperazin-1-yl)-2-(phenoxymethyl)anilino]-3-oxoprop-1-enyl]phenyl] acetate
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc(N3CCN(C)CC3)cc2COc2ccccc2)cc1OC(C)=O
InChIInChI=1S/C30H33N3O5/c1-22(34)38-29-19-23(9-13-28(29)36-3)10-14-30(35)31-27-12-11-25(33-17-15-32(2)16-18-33)20-24(27)21-37-26-7-5-4-6-8-26/h4-14,19-20H,15-18,21H2,1-3H3,(H,31,35)/b14-10+
InChIKeyXONBORHALXFWGL-GXDHUFHOSA-N
XLogP4.60
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[3-(4-methylpiperazin-1-yl)phenoxy]methyl]phenyl]prop-2-enamide
CID 67338219
[2-methoxy-5-[3-[2-[[3-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate
CID 67338746
[2-methoxy-5-[3-[2-[(3-methoxyphenoxy)methyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate
CID 67340660
[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-[(E)-3-oxo-3-[2-[[4-(piperidin-4-ylmethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] acetate
CID 143982482
tert-butyl 4-[3-[[2-[(E)-4-(3-acetyloxy-4-methoxyphenyl)-2-oxobut-3-enyl]phenyl]methoxy]phenyl]piperazine-1-carboxylate
CID 58387294
3-(4-ethoxy-3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 78791975
(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 55359320
[2-methoxy-5-[3-oxo-3-[2-[[4-(piperidin-1-ylmethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] 2,2,2-trifluoroacetate
CID 77269905
(E)-3-(3,5-dimethoxyphenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 18090314
N-[5-chloro-2-(phenoxymethyl)phenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
CID 67337593

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[(E)-3-[4-(4-methylpiperazin-1-yl)-2-(phenoxymethyl)anilino]-3-oxoprop-1-enyl]phenyl] acetate?
The IUPAC name of [2-methoxy-5-[(E)-3-[4-(4-methylpiperazin-1-yl)-2-(phenoxymethyl)anilino]-3-oxoprop-1-enyl]phenyl] acetate (CID 67339020) is [2-methoxy-5-[(E)-3-[4-(4-methylpiperazin-1-yl)-2-(phenoxymethyl)anilino]-3-oxoprop-1-enyl]phenyl] acetate.
What is the SMILES notation for [2-methoxy-5-[(E)-3-[4-(4-methylpiperazin-1-yl)-2-(phenoxymethyl)anilino]-3-oxoprop-1-enyl]phenyl] acetate?
The canonical SMILES for [2-methoxy-5-[(E)-3-[4-(4-methylpiperazin-1-yl)-2-(phenoxymethyl)anilino]-3-oxoprop-1-enyl]phenyl] acetate is COc1ccc(/C=C/C(=O)Nc2ccc(N3CCN(C)CC3)cc2COc2ccccc2)cc1OC(C)=O.
What is the InChIKey of [2-methoxy-5-[(E)-3-[4-(4-methylpiperazin-1-yl)-2-(phenoxymethyl)anilino]-3-oxoprop-1-enyl]phenyl] acetate?
The InChIKey is XONBORHALXFWGL-GXDHUFHOSA-N. The full InChI is InChI=1S/C30H33N3O5/c1-22(34)38-29-19-23(9-13-28(29)36-3)10-14-30(35)31-27-12-11-25(33-17-15-32(2)16-18-33)20-24(27)21-37-26-7-5-4-6-8-26/h4-14,19-20H,15-18,21H2,1-3H3,(H,31,35)/b14-10+.
What are the key properties of [2-methoxy-5-[(E)-3-[4-(4-methylpiperazin-1-yl)-2-(phenoxymethyl)anilino]-3-oxoprop-1-enyl]phenyl] acetate?
[2-methoxy-5-[(E)-3-[4-(4-methylpiperazin-1-yl)-2-(phenoxymethyl)anilino]-3-oxoprop-1-enyl]phenyl] acetate has a molecular weight of 515.61 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[(E)-3-[4-(4-methylpiperazin-1-yl)-2-(phenoxymethyl)anilino]-3-oxoprop-1-enyl]phenyl] acetate is sourced from PubChem (CID 67339020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).