methyl 5-chloro-4-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-2-methoxybenzoate

C18H14Cl3NO4 — CID 1183481

IUPACmethyl 5-chloro-4-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-2-methoxybenzoate
SMILESCOC(=O)c1cc(Cl)c(NC(=O)C=Cc2ccc(Cl)cc2Cl)cc1OC
InChIInChI=1S/C18H14Cl3NO4/c1-25-16-9-15(14(21)8-12(16)18(24)26-2)22-17(23)6-4-10-3-5-11(19)7-13(10)20/h3-9H,1-2H3,(H,22,23)
InChIKeyROPXNRJFIRYIKM-UHFFFAOYSA-N
MW414.67 g/mol
LogP5.09
Rot. Bonds5

About methyl 5-chloro-4-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-2-methoxybenzoate

methyl 5-chloro-4-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-2-methoxybenzoate (PubChem CID 1183481) has the molecular formula C18H14Cl3NO4 and a molecular weight of 414.67 g/mol. Its IUPAC name is methyl 5-chloro-4-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-chloro-4-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-2-methoxybenzoate
PubChem CID1183481
Molecular FormulaC18H14Cl3NO4
Molecular Weight414.67 g/mol
Exact Mass413.00
IUPAC Namemethyl 5-chloro-4-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-2-methoxybenzoate
SMILESCOC(=O)c1cc(Cl)c(NC(=O)C=Cc2ccc(Cl)cc2Cl)cc1OC
InChIInChI=1S/C18H14Cl3NO4/c1-25-16-9-15(14(21)8-12(16)18(24)26-2)22-17(23)6-4-10-3-5-11(19)7-13(10)20/h3-9H,1-2H3,(H,22,23)
InChIKeyROPXNRJFIRYIKM-UHFFFAOYSA-N
XLogP5.09
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.67
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-(2,4-dichlorophenyl)prop-2-enamide
CID 1181184
methyl 5-chloro-4-[3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]-2-methoxybenzoate
CID 4691963
2-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzoic acid
CID 17296321
ethyl 5-chloro-4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-2-methoxybenzoate
CID 19229234
(E)-N-(4-amino-2-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-enamide
CID 28867729
ethyl 5-chloro-4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-2-methoxybenzoate
CID 19227052
3-(3,5-dichloro-2-methoxyphenyl)-N-(2,4-dichlorophenyl)prop-2-enamide
CID 4004961
2-chloro-N-[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-2-methoxyphenyl]benzamide
CID 17117613
N-(5-chloro-2-methoxyphenyl)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
CID 1421848
ethyl 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]benzoate
CID 4152083
(E)-3-(2,4-dichlorophenyl)-N-[4-[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-3-methylphenyl]-2-methylphenyl]prop-2-enamide
CID 6015566
methyl 4-[(E)-3-(5-chloro-2-methoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 40627752

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-4-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-2-methoxybenzoate?
The IUPAC name of methyl 5-chloro-4-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-2-methoxybenzoate (CID 1183481) is methyl 5-chloro-4-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-2-methoxybenzoate.
What is the SMILES notation for methyl 5-chloro-4-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-2-methoxybenzoate?
The canonical SMILES for methyl 5-chloro-4-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-2-methoxybenzoate is COC(=O)c1cc(Cl)c(NC(=O)C=Cc2ccc(Cl)cc2Cl)cc1OC.
What is the InChIKey of methyl 5-chloro-4-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-2-methoxybenzoate?
The InChIKey is ROPXNRJFIRYIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl3NO4/c1-25-16-9-15(14(21)8-12(16)18(24)26-2)22-17(23)6-4-10-3-5-11(19)7-13(10)20/h3-9H,1-2H3,(H,22,23).
What are the key properties of methyl 5-chloro-4-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-2-methoxybenzoate?
methyl 5-chloro-4-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-2-methoxybenzoate has a molecular weight of 414.67 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-4-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-2-methoxybenzoate is sourced from PubChem (CID 1183481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).