methyl 4-[[(E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]butanoate

C22H23Cl2NO5 — CID 102534653

IUPACmethyl 4-[[(E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)/C=C/c1ccc(OCc2c(Cl)cccc2Cl)c(OC)c1
InChIInChI=1S/C22H23Cl2NO5/c1-28-20-13-15(9-11-21(26)25-12-4-7-22(27)29-2)8-10-19(20)30-14-16-17(23)5-3-6-18(16)24/h3,5-6,8-11,13H,4,7,12,14H2,1-2H3,(H,25,26)/b11-9+
InChIKeyOMHBPYOKIHMDBW-PKNBQFBNSA-N
MW452.33 g/mol
LogP4.66
Rot. Bonds10

About methyl 4-[[(E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]butanoate

methyl 4-[[(E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]butanoate (PubChem CID 102534653) has the molecular formula C22H23Cl2NO5 and a molecular weight of 452.33 g/mol. Its IUPAC name is methyl 4-[[(E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[(E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]butanoate
PubChem CID102534653
Molecular FormulaC22H23Cl2NO5
Molecular Weight452.33 g/mol
Exact Mass451.10
IUPAC Namemethyl 4-[[(E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)/C=C/c1ccc(OCc2c(Cl)cccc2Cl)c(OC)c1
InChIInChI=1S/C22H23Cl2NO5/c1-28-20-13-15(9-11-21(26)25-12-4-7-22(27)29-2)8-10-19(20)30-14-16-17(23)5-3-6-18(16)24/h3,5-6,8-11,13H,4,7,12,14H2,1-2H3,(H,25,26)/b11-9+
InChIKeyOMHBPYOKIHMDBW-PKNBQFBNSA-N
XLogP4.66
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.33
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-prop-2-enylprop-2-enamide
CID 19191846
N-(3-chloro-4-methylphenyl)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide
CID 4189478
3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 4132324
(Z)-3-(3,4-dimethoxyphenyl)-N-[3-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 92928565
4-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]butanoic acid
CID 131846334
3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enamide
CID 4518402
3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4-phenylmethoxyphenyl)prop-2-enamide
CID 4132325
[[(E)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]thiourea
CID 102535138
3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 4132327
pentyl 4-[[(E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]benzoate
CID 19191864
(2,6-dichlorophenyl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2370953
3-(3,4-dimethoxyphenyl)-N-[2-(2-methoxyphenoxy)ethyl]prop-2-enamide
CID 5217365

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]butanoate?
The IUPAC name of methyl 4-[[(E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]butanoate (CID 102534653) is methyl 4-[[(E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[(E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]butanoate?
The canonical SMILES for methyl 4-[[(E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]butanoate is COC(=O)CCCNC(=O)/C=C/c1ccc(OCc2c(Cl)cccc2Cl)c(OC)c1.
What is the InChIKey of methyl 4-[[(E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]butanoate?
The InChIKey is OMHBPYOKIHMDBW-PKNBQFBNSA-N. The full InChI is InChI=1S/C22H23Cl2NO5/c1-28-20-13-15(9-11-21(26)25-12-4-7-22(27)29-2)8-10-19(20)30-14-16-17(23)5-3-6-18(16)24/h3,5-6,8-11,13H,4,7,12,14H2,1-2H3,(H,25,26)/b11-9+.
What are the key properties of methyl 4-[[(E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]butanoate?
methyl 4-[[(E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]butanoate has a molecular weight of 452.33 g/mol, XLogP of 4.66, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]butanoate is sourced from PubChem (CID 102534653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).