[2-methoxy-5-[(E)-4-[2-[[4-(morpholin-4-ylmethyl)phenoxy]methyl]phenyl]-3-oxopent-1-enyl]phenyl] acetate

C32H35NO6 — CID 118281630

IUPAC[2-methoxy-5-[(E)-4-[2-[[4-(morpholin-4-ylmethyl)phenoxy]methyl]phenyl]-3-oxopent-1-enyl]phenyl] acetate
SMILESCOc1ccc(/C=C/C(=O)C(C)c2ccccc2COc2ccc(CN3CCOCC3)cc2)cc1OC(C)=O
InChIInChI=1S/C32H35NO6/c1-23(30(35)14-10-25-11-15-31(36-3)32(20-25)39-24(2)34)29-7-5-4-6-27(29)22-38-28-12-8-26(9-13-28)21-33-16-18-37-19-17-33/h4-15,20,23H,16-19,21-22H2,1-3H3/b14-10+
InChIKeyMQDQGPCFJQYHDW-GXDHUFHOSA-N
MW529.63 g/mol
LogP5.42
Rot. Bonds11

About [2-methoxy-5-[(E)-4-[2-[[4-(morpholin-4-ylmethyl)phenoxy]methyl]phenyl]-3-oxopent-1-enyl]phenyl] acetate

[2-methoxy-5-[(E)-4-[2-[[4-(morpholin-4-ylmethyl)phenoxy]methyl]phenyl]-3-oxopent-1-enyl]phenyl] acetate (PubChem CID 118281630) has the molecular formula C32H35NO6 and a molecular weight of 529.63 g/mol. Its IUPAC name is [2-methoxy-5-[(E)-4-[2-[[4-(morpholin-4-ylmethyl)phenoxy]methyl]phenyl]-3-oxopent-1-enyl]phenyl] acetate.

Molecular Properties

Compound Name[2-methoxy-5-[(E)-4-[2-[[4-(morpholin-4-ylmethyl)phenoxy]methyl]phenyl]-3-oxopent-1-enyl]phenyl] acetate
PubChem CID118281630
Molecular FormulaC32H35NO6
Molecular Weight529.63 g/mol
Exact Mass529.25
IUPAC Name[2-methoxy-5-[(E)-4-[2-[[4-(morpholin-4-ylmethyl)phenoxy]methyl]phenyl]-3-oxopent-1-enyl]phenyl] acetate
SMILESCOc1ccc(/C=C/C(=O)C(C)c2ccccc2COc2ccc(CN3CCOCC3)cc2)cc1OC(C)=O
InChIInChI=1S/C32H35NO6/c1-23(30(35)14-10-25-11-15-31(36-3)32(20-25)39-24(2)34)29-7-5-4-6-27(29)22-38-28-12-8-26(9-13-28)21-33-16-18-37-19-17-33/h4-15,20,23H,16-19,21-22H2,1-3H3/b14-10+
InChIKeyMQDQGPCFJQYHDW-GXDHUFHOSA-N
XLogP5.42
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.63
LogP ≤ 55.42
H-Bond Donors ≤ 50
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-oxo-3-[2-[[4-(piperidin-1-ylmethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] 2,2,2-trifluoroacetate
CID 77269905
(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 18227255
(E)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 19297076
(E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methoxyphenyl]-1-[4-[[4-[(4-propan-2-yloxyphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 67375490
[2-methoxy-5-[(E)-3-oxo-3-[2-[[4-(piperidin-4-ylmethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] acetate
CID 143982482
(E)-3-(3,4-dimethoxyphenyl)-1-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]prop-2-en-1-one
CID 8830206
[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)-4-[2-(methoxymethyl)phenyl]-3-oxobut-1-enyl]phenyl] acetate
CID 58387303
(E)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 19325620
[2-methoxy-5-[3-[2-[[3-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate
CID 67338746
1-[4-[[4-[2-(4-chlorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methoxyphenyl]prop-2-en-1-one
CID 77267557

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[(E)-4-[2-[[4-(morpholin-4-ylmethyl)phenoxy]methyl]phenyl]-3-oxopent-1-enyl]phenyl] acetate?
The IUPAC name of [2-methoxy-5-[(E)-4-[2-[[4-(morpholin-4-ylmethyl)phenoxy]methyl]phenyl]-3-oxopent-1-enyl]phenyl] acetate (CID 118281630) is [2-methoxy-5-[(E)-4-[2-[[4-(morpholin-4-ylmethyl)phenoxy]methyl]phenyl]-3-oxopent-1-enyl]phenyl] acetate.
What is the SMILES notation for [2-methoxy-5-[(E)-4-[2-[[4-(morpholin-4-ylmethyl)phenoxy]methyl]phenyl]-3-oxopent-1-enyl]phenyl] acetate?
The canonical SMILES for [2-methoxy-5-[(E)-4-[2-[[4-(morpholin-4-ylmethyl)phenoxy]methyl]phenyl]-3-oxopent-1-enyl]phenyl] acetate is COc1ccc(/C=C/C(=O)C(C)c2ccccc2COc2ccc(CN3CCOCC3)cc2)cc1OC(C)=O.
What is the InChIKey of [2-methoxy-5-[(E)-4-[2-[[4-(morpholin-4-ylmethyl)phenoxy]methyl]phenyl]-3-oxopent-1-enyl]phenyl] acetate?
The InChIKey is MQDQGPCFJQYHDW-GXDHUFHOSA-N. The full InChI is InChI=1S/C32H35NO6/c1-23(30(35)14-10-25-11-15-31(36-3)32(20-25)39-24(2)34)29-7-5-4-6-27(29)22-38-28-12-8-26(9-13-28)21-33-16-18-37-19-17-33/h4-15,20,23H,16-19,21-22H2,1-3H3/b14-10+.
What are the key properties of [2-methoxy-5-[(E)-4-[2-[[4-(morpholin-4-ylmethyl)phenoxy]methyl]phenyl]-3-oxopent-1-enyl]phenyl] acetate?
[2-methoxy-5-[(E)-4-[2-[[4-(morpholin-4-ylmethyl)phenoxy]methyl]phenyl]-3-oxopent-1-enyl]phenyl] acetate has a molecular weight of 529.63 g/mol, XLogP of 5.42, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[(E)-4-[2-[[4-(morpholin-4-ylmethyl)phenoxy]methyl]phenyl]-3-oxopent-1-enyl]phenyl] acetate is sourced from PubChem (CID 118281630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).