methyl 5-chloro-4-[3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]-2-methoxybenzoate

C26H23Cl2NO6 — CID 4691963

IUPACmethyl 5-chloro-4-[3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]-2-methoxybenzoate
SMILESCOC(=O)c1cc(Cl)c(NC(=O)C=Cc2ccc(OCc3ccc(Cl)cc3)c(OC)c2)cc1OC
InChIInChI=1S/C26H23Cl2NO6/c1-32-23-14-21(20(28)13-19(23)26(31)34-3)29-25(30)11-7-16-6-10-22(24(12-16)33-2)35-15-17-4-8-18(27)9-5-17/h4-14H,15H2,1-3H3,(H,29,30)
InChIKeyMJSJJXSMMSGQIB-UHFFFAOYSA-N
MW516.38 g/mol
LogP6.03
Rot. Bonds9

About methyl 5-chloro-4-[3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]-2-methoxybenzoate

methyl 5-chloro-4-[3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]-2-methoxybenzoate (PubChem CID 4691963) has the molecular formula C26H23Cl2NO6 and a molecular weight of 516.38 g/mol. Its IUPAC name is methyl 5-chloro-4-[3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-chloro-4-[3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]-2-methoxybenzoate
PubChem CID4691963
Molecular FormulaC26H23Cl2NO6
Molecular Weight516.38 g/mol
Exact Mass515.09
IUPAC Namemethyl 5-chloro-4-[3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]-2-methoxybenzoate
SMILESCOC(=O)c1cc(Cl)c(NC(=O)C=Cc2ccc(OCc3ccc(Cl)cc3)c(OC)c2)cc1OC
InChIInChI=1S/C26H23Cl2NO6/c1-32-23-14-21(20(28)13-19(23)26(31)34-3)29-25(30)11-7-16-6-10-22(24(12-16)33-2)35-15-17-4-8-18(27)9-5-17/h4-14H,15H2,1-3H3,(H,29,30)
InChIKeyMJSJJXSMMSGQIB-UHFFFAOYSA-N
XLogP6.03
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.38
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-chloro-4-[3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]-2-methoxybenzoate with MolForge

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Related Compounds

dimethyl 2-[3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]benzene-1,4-dicarboxylate
CID 4692182
3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 2788733
N-(2-bromophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide
CID 4283730
3-[[(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-4-hydroxybenzoic acid
CID 108753921
ethyl 5-chloro-2-methoxy-4-[[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19226877
N-(3-acetylphenyl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide
CID 1182771
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide
CID 91685134
methyl 5-chloro-4-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-2-methoxybenzoate
CID 1183481
N-(1,3-benzothiazol-2-yl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide
CID 2789342
ethyl 5-chloro-4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-2-methoxybenzoate
CID 19227052
3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 1194470
(E)-3-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]prop-2-enamide
CID 91685648

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-4-[3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]-2-methoxybenzoate?
The IUPAC name of methyl 5-chloro-4-[3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]-2-methoxybenzoate (CID 4691963) is methyl 5-chloro-4-[3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]-2-methoxybenzoate.
What is the SMILES notation for methyl 5-chloro-4-[3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]-2-methoxybenzoate?
The canonical SMILES for methyl 5-chloro-4-[3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]-2-methoxybenzoate is COC(=O)c1cc(Cl)c(NC(=O)C=Cc2ccc(OCc3ccc(Cl)cc3)c(OC)c2)cc1OC.
What is the InChIKey of methyl 5-chloro-4-[3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]-2-methoxybenzoate?
The InChIKey is MJSJJXSMMSGQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2NO6/c1-32-23-14-21(20(28)13-19(23)26(31)34-3)29-25(30)11-7-16-6-10-22(24(12-16)33-2)35-15-17-4-8-18(27)9-5-17/h4-14H,15H2,1-3H3,(H,29,30).
What are the key properties of methyl 5-chloro-4-[3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]-2-methoxybenzoate?
methyl 5-chloro-4-[3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]-2-methoxybenzoate has a molecular weight of 516.38 g/mol, XLogP of 6.03, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-4-[3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]-2-methoxybenzoate is sourced from PubChem (CID 4691963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).