[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate

C21H20ClNO8 — CID 24651976

IUPAC[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate
SMILESCOC(=O)/C=C/c1ccc(OC(=O)c2cc(Cl)c(OCC(N)=O)c(OC)c2)c(OC)c1
InChIInChI=1S/C21H20ClNO8/c1-27-16-8-12(5-7-19(25)29-3)4-6-15(16)31-21(26)13-9-14(22)20(17(10-13)28-2)30-11-18(23)24/h4-10H,11H2,1-3H3,(H2,23,24)/b7-5+
InChIKeyFEMPLHXOERDHAI-FNORWQNLSA-N
MW449.84 g/mol
LogP2.63
Rot. Bonds9

About [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate

[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate (PubChem CID 24651976) has the molecular formula C21H20ClNO8 and a molecular weight of 449.84 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate
PubChem CID24651976
Molecular FormulaC21H20ClNO8
Molecular Weight449.84 g/mol
Exact Mass449.09
IUPAC Name[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate
SMILESCOC(=O)/C=C/c1ccc(OC(=O)c2cc(Cl)c(OCC(N)=O)c(OC)c2)c(OC)c1
InChIInChI=1S/C21H20ClNO8/c1-27-16-8-12(5-7-19(25)29-3)4-6-15(16)31-21(26)13-9-14(22)20(17(10-13)28-2)30-11-18(23)24/h4-10H,11H2,1-3H3,(H2,23,24)/b7-5+
InChIKeyFEMPLHXOERDHAI-FNORWQNLSA-N
XLogP2.63
TPSA123.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.84
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-chloro-4,5-dimethoxybenzoate
CID 36832071
(2-amino-2-oxoethyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6163287
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-fluorobenzoate
CID 36827938
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-iodobenzoate
CID 36827995
methyl (E)-3-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]prop-2-enoate
CID 16764845
3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 4652824
(3-chlorophenyl) 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate
CID 24590765
[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2,3-dihydroxypropanoate
CID 67782584
[4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 91690018
2-[4-(4-aminobut-1-enyl)-2-chloro-6-methoxyphenoxy]acetamide
CID 76997374
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethoxy)benzoate
CID 36828339
2-[2-chloro-4-(3-hydroxyprop-1-enyl)-6-methoxyphenoxy]acetamide
CID 79334777

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate?
The IUPAC name of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate (CID 24651976) is [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate.
What is the SMILES notation for [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate?
The canonical SMILES for [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate is COC(=O)/C=C/c1ccc(OC(=O)c2cc(Cl)c(OCC(N)=O)c(OC)c2)c(OC)c1.
What is the InChIKey of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate?
The InChIKey is FEMPLHXOERDHAI-FNORWQNLSA-N. The full InChI is InChI=1S/C21H20ClNO8/c1-27-16-8-12(5-7-19(25)29-3)4-6-15(16)31-21(26)13-9-14(22)20(17(10-13)28-2)30-11-18(23)24/h4-10H,11H2,1-3H3,(H2,23,24)/b7-5+.
What are the key properties of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate?
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate has a molecular weight of 449.84 g/mol, XLogP of 2.63, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate is sourced from PubChem (CID 24651976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).