dimethyl 2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]benzene-1,4-dicarboxylate

C22H23NO5 — CID 3391251

IUPACdimethyl 2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)C=Cc2ccc(C(C)C)cc2)c1
InChIInChI=1S/C22H23NO5/c1-14(2)16-8-5-15(6-9-16)7-12-20(24)23-19-13-17(21(25)27-3)10-11-18(19)22(26)28-4/h5-14H,1-4H3,(H,23,24)
InChIKeyJUZZFYVIFJVWQP-UHFFFAOYSA-N
MW381.43 g/mol
LogP4.04
Rot. Bonds6

About dimethyl 2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]benzene-1,4-dicarboxylate

dimethyl 2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]benzene-1,4-dicarboxylate (PubChem CID 3391251) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is dimethyl 2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]benzene-1,4-dicarboxylate
PubChem CID3391251
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Namedimethyl 2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)C=Cc2ccc(C(C)C)cc2)c1
InChIInChI=1S/C22H23NO5/c1-14(2)16-8-5-15(6-9-16)7-12-20(24)23-19-13-17(21(25)27-3)10-11-18(19)22(26)28-4/h5-14H,1-4H3,(H,23,24)
InChIKeyJUZZFYVIFJVWQP-UHFFFAOYSA-N
XLogP4.04
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-bromo-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate
CID 19168703
methyl 4-chloro-3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoate
CID 84552416
dimethyl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzene-1,4-dicarboxylate
CID 1371219
dimethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzene-1,4-dicarboxylate
CID 5342219
dimethyl 2-[3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]benzene-1,4-dicarboxylate
CID 4692182
N-(4-chloro-2,5-dimethoxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1069724
methyl 4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylbenzoate
CID 36928861
N-(2-methylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4667675
(E)-N-(4-iodo-2,5-dimethylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 22777167
ethyl 4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate
CID 766245
ethyl 4-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]benzoate
CID 766243
methyl 4-[(E)-3-(2-chloro-4-fluoroanilino)-3-oxoprop-1-enyl]benzoate
CID 26693195

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]benzene-1,4-dicarboxylate (CID 3391251) is dimethyl 2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)C=Cc2ccc(C(C)C)cc2)c1.
What is the InChIKey of dimethyl 2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]benzene-1,4-dicarboxylate?
The InChIKey is JUZZFYVIFJVWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5/c1-14(2)16-8-5-15(6-9-16)7-12-20(24)23-19-13-17(21(25)27-3)10-11-18(19)22(26)28-4/h5-14H,1-4H3,(H,23,24).
What are the key properties of dimethyl 2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]benzene-1,4-dicarboxylate?
dimethyl 2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]benzene-1,4-dicarboxylate has a molecular weight of 381.43 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 3391251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).