methyl 2-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]benzoate

C18H15Cl2NO4 — CID 4203326

IUPACmethyl 2-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C=Cc1cc(Cl)cc(Cl)c1OC
InChIInChI=1S/C18H15Cl2NO4/c1-24-17-11(9-12(19)10-14(17)20)7-8-16(22)21-15-6-4-3-5-13(15)18(23)25-2/h3-10H,1-2H3,(H,21,22)
InChIKeyHHSRZGMFQVAOPN-UHFFFAOYSA-N
MW380.23 g/mol
LogP4.44
Rot. Bonds5

About methyl 2-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]benzoate

methyl 2-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]benzoate (PubChem CID 4203326) has the molecular formula C18H15Cl2NO4 and a molecular weight of 380.23 g/mol. Its IUPAC name is methyl 2-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]benzoate
PubChem CID4203326
Molecular FormulaC18H15Cl2NO4
Molecular Weight380.23 g/mol
Exact Mass379.04
IUPAC Namemethyl 2-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C=Cc1cc(Cl)cc(Cl)c1OC
InChIInChI=1S/C18H15Cl2NO4/c1-24-17-11(9-12(19)10-14(17)20)7-8-16(22)21-15-6-4-3-5-13(15)18(23)25-2/h3-10H,1-2H3,(H,21,22)
InChIKeyHHSRZGMFQVAOPN-UHFFFAOYSA-N
XLogP4.44
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.23
LogP ≤ 54.44
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

3-(3,5-dichloro-2-methoxyphenyl)-N-(2,4-dichlorophenyl)prop-2-enamide
CID 4004961
N-(5-chloro-2-methoxyphenyl)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
CID 1421848
3-(3,5-dichloro-2-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 3543434
methyl 2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 892842
(E)-N-(4-bromo-2-methylphenyl)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
CID 1397404
N-(3-acetylphenyl)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
CID 1422060
N-(4-bromophenyl)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
CID 1395964
3-(3,5-dichloro-2-methoxyphenyl)-N-(1,2-dihydroacenaphthylen-5-yl)prop-2-enamide
CID 3922854
ethyl 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]benzoate
CID 4152083
(E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(6-methyl-2-phenylbenzotriazol-5-yl)prop-2-enamide
CID 1395089
3-(3,5-dichloro-2-methoxyphenyl)-N-[4-(propanoylamino)phenyl]prop-2-enamide
CID 1421909
N-(5-bromo-2-pyridinyl)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
CID 1396132

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]benzoate?
The IUPAC name of methyl 2-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]benzoate (CID 4203326) is methyl 2-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]benzoate.
What is the SMILES notation for methyl 2-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]benzoate?
The canonical SMILES for methyl 2-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]benzoate is COC(=O)c1ccccc1NC(=O)C=Cc1cc(Cl)cc(Cl)c1OC.
What is the InChIKey of methyl 2-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]benzoate?
The InChIKey is HHSRZGMFQVAOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2NO4/c1-24-17-11(9-12(19)10-14(17)20)7-8-16(22)21-15-6-4-3-5-13(15)18(23)25-2/h3-10H,1-2H3,(H,21,22).
What are the key properties of methyl 2-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]benzoate?
methyl 2-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]benzoate has a molecular weight of 380.23 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]benzoate is sourced from PubChem (CID 4203326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).