methyl 3-anilino-2-methyl-4-prop-2-enoxy-5-prop-2-enylbenzoate

C21H23NO3 — CID 102474311

IUPACmethyl 3-anilino-2-methyl-4-prop-2-enoxy-5-prop-2-enylbenzoate
SMILESC=CCOc1c(CC=C)cc(C(=O)OC)c(C)c1Nc1ccccc1
InChIInChI=1S/C21H23NO3/c1-5-10-16-14-18(21(23)24-4)15(3)19(20(16)25-13-6-2)22-17-11-8-7-9-12-17/h5-9,11-12,14,22H,1-2,10,13H2,3-4H3
InChIKeyLKJGPFGHXXLGEY-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.82
Rot. Bonds8

About methyl 3-anilino-2-methyl-4-prop-2-enoxy-5-prop-2-enylbenzoate

methyl 3-anilino-2-methyl-4-prop-2-enoxy-5-prop-2-enylbenzoate (PubChem CID 102474311) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is methyl 3-anilino-2-methyl-4-prop-2-enoxy-5-prop-2-enylbenzoate.

Molecular Properties

Compound Namemethyl 3-anilino-2-methyl-4-prop-2-enoxy-5-prop-2-enylbenzoate
PubChem CID102474311
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Namemethyl 3-anilino-2-methyl-4-prop-2-enoxy-5-prop-2-enylbenzoate
SMILESC=CCOc1c(CC=C)cc(C(=O)OC)c(C)c1Nc1ccccc1
InChIInChI=1S/C21H23NO3/c1-5-10-16-14-18(21(23)24-4)15(3)19(20(16)25-13-6-2)22-17-11-8-7-9-12-17/h5-9,11-12,14,22H,1-2,10,13H2,3-4H3
InChIKeyLKJGPFGHXXLGEY-UHFFFAOYSA-N
XLogP4.82
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-anilino-2-methyl-4-prop-2-enoxy-5-prop-2-enylbenzoate with MolForge

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Related Compounds

3-O-benzyl 1-O-methyl 4-prop-2-enoxy-5-prop-2-enylbenzene-1,3-dicarboxylate
CID 123966288
methyl 4-hydroxy-2-prop-2-enylbenzoate
CID 175570133
3-methoxycarbonyl-4-prop-2-enoxybenzoic acid
CID 71429807
methyl 2-chloro-3-prop-2-enylbenzoate
CID 174461758
methyl 4-prop-2-enoxy-3-prop-2-enylbenzoate
CID 11241748
dimethyl 2-prop-2-enylbenzene-1,4-dicarboxylate
CID 69498323
dimethyl 4-prop-2-enoxybenzene-1,3-dicarboxylate
CID 71377210
3-methoxy-4-prop-2-enoxy-5-prop-2-enylbenzoic acid
CID 68685212
dimethyl 2-anilino-5-methylbenzene-1,4-dicarboxylate
CID 59019297
methyl 4-hydroxy-3,6-dimethyl-2-prop-2-enoxybenzoate
CID 2300474
dimethyl 3-(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388748
3-O-benzyl 1-O-methyl 5-ethenyl-4-prop-2-enoxybenzene-1,3-dicarboxylate
CID 123907791

Frequently Asked Questions

What is the IUPAC name of methyl 3-anilino-2-methyl-4-prop-2-enoxy-5-prop-2-enylbenzoate?
The IUPAC name of methyl 3-anilino-2-methyl-4-prop-2-enoxy-5-prop-2-enylbenzoate (CID 102474311) is methyl 3-anilino-2-methyl-4-prop-2-enoxy-5-prop-2-enylbenzoate.
What is the SMILES notation for methyl 3-anilino-2-methyl-4-prop-2-enoxy-5-prop-2-enylbenzoate?
The canonical SMILES for methyl 3-anilino-2-methyl-4-prop-2-enoxy-5-prop-2-enylbenzoate is C=CCOc1c(CC=C)cc(C(=O)OC)c(C)c1Nc1ccccc1.
What is the InChIKey of methyl 3-anilino-2-methyl-4-prop-2-enoxy-5-prop-2-enylbenzoate?
The InChIKey is LKJGPFGHXXLGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-5-10-16-14-18(21(23)24-4)15(3)19(20(16)25-13-6-2)22-17-11-8-7-9-12-17/h5-9,11-12,14,22H,1-2,10,13H2,3-4H3.
What are the key properties of methyl 3-anilino-2-methyl-4-prop-2-enoxy-5-prop-2-enylbenzoate?
methyl 3-anilino-2-methyl-4-prop-2-enoxy-5-prop-2-enylbenzoate has a molecular weight of 337.42 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-anilino-2-methyl-4-prop-2-enoxy-5-prop-2-enylbenzoate is sourced from PubChem (CID 102474311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).