[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate

C24H20N2O4 — CID 8517458

IUPAC[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
SMILESCOc1ccc2cc(/C=C/C(=O)O[C@H](C)C(=O)Nc3cccc(C#N)c3)ccc2c1
InChIInChI=1S/C24H20N2O4/c1-16(24(28)26-21-5-3-4-18(13-21)15-25)30-23(27)11-7-17-6-8-20-14-22(29-2)10-9-19(20)12-17/h3-14,16H,1-2H3,(H,26,28)/b11-7+/t16-/m1/s1
InChIKeyVCOMMTAMLAFVSM-AYAUWGRQSA-N
MW400.43 g/mol
LogP4.30
Rot. Bonds6

About [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate

[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate (PubChem CID 8517458) has the molecular formula C24H20N2O4 and a molecular weight of 400.43 g/mol. Its IUPAC name is [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
PubChem CID8517458
Molecular FormulaC24H20N2O4
Molecular Weight400.43 g/mol
Exact Mass400.14
IUPAC Name[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
SMILESCOc1ccc2cc(/C=C/C(=O)O[C@H](C)C(=O)Nc3cccc(C#N)c3)ccc2c1
InChIInChI=1S/C24H20N2O4/c1-16(24(28)26-21-5-3-4-18(13-21)15-25)30-23(27)11-7-17-6-8-20-14-22(29-2)10-9-19(20)12-17/h3-14,16H,1-2H3,(H,26,28)/b11-7+/t16-/m1/s1
InChIKeyVCOMMTAMLAFVSM-AYAUWGRQSA-N
XLogP4.30
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.30
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

[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882769
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021309
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7355507
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724391
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665263
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenoxy)acetate
CID 16532557
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate
CID 8020971
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)acetate
CID 7705335
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 8517641
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 8509519
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 9384903
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 8605262

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate?
The IUPAC name of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate (CID 8517458) is [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate?
The canonical SMILES for [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate is COc1ccc2cc(/C=C/C(=O)O[C@H](C)C(=O)Nc3cccc(C#N)c3)ccc2c1.
What is the InChIKey of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate?
The InChIKey is VCOMMTAMLAFVSM-AYAUWGRQSA-N. The full InChI is InChI=1S/C24H20N2O4/c1-16(24(28)26-21-5-3-4-18(13-21)15-25)30-23(27)11-7-17-6-8-20-14-22(29-2)10-9-19(20)12-17/h3-14,16H,1-2H3,(H,26,28)/b11-7+/t16-/m1/s1.
What are the key properties of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate?
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate has a molecular weight of 400.43 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate is sourced from PubChem (CID 8517458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).