methyl (E)-2-cyano-3-(3-phenylmethoxyanilino)prop-2-enoate

C18H16N2O3 — CID 17138360

IUPACmethyl (E)-2-cyano-3-(3-phenylmethoxyanilino)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/Nc1cccc(OCc2ccccc2)c1
InChIInChI=1S/C18H16N2O3/c1-22-18(21)15(11-19)12-20-16-8-5-9-17(10-16)23-13-14-6-3-2-4-7-14/h2-10,12,20H,13H2,1H3/b15-12+
InChIKeyRXILJEDBBKEZDK-NTCAYCPXSA-N
MW308.34 g/mol
LogP3.26
Rot. Bonds6

About methyl (E)-2-cyano-3-(3-phenylmethoxyanilino)prop-2-enoate

methyl (E)-2-cyano-3-(3-phenylmethoxyanilino)prop-2-enoate (PubChem CID 17138360) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is methyl (E)-2-cyano-3-(3-phenylmethoxyanilino)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-cyano-3-(3-phenylmethoxyanilino)prop-2-enoate
PubChem CID17138360
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Namemethyl (E)-2-cyano-3-(3-phenylmethoxyanilino)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/Nc1cccc(OCc2ccccc2)c1
InChIInChI=1S/C18H16N2O3/c1-22-18(21)15(11-19)12-20-16-8-5-9-17(10-16)23-13-14-6-3-2-4-7-14/h2-10,12,20H,13H2,1H3/b15-12+
InChIKeyRXILJEDBBKEZDK-NTCAYCPXSA-N
XLogP3.26
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-2-cyano-3-(3-ethoxyanilino)prop-2-enoate
CID 19629055
methyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate
CID 902994
ethyl 2-cyano-3-(3-ethoxyanilino)prop-2-enoate
CID 47301621
ethyl (E)-2-cyano-3-[3-(2-methoxyethoxy)anilino]prop-2-enoate
CID 17169949
(E)-N-benzyl-2-cyano-3-(3-methoxyanilino)prop-2-enamide
CID 7459691
methyl (E)-2-cyano-3-[4-(2-phenylethoxy)anilino]prop-2-enoate
CID 17138355
methyl (Z)-3-(3-carbamoylanilino)-2-cyanoprop-2-enoate
CID 26160657
N-(3-phenylmethoxyphenyl)formamide
CID 87791021
2-methoxyethyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate
CID 2623270
dimethyl 2-[(4-phenylmethoxyanilino)methylidene]propanedioate
CID 140877905
2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 2853976
methyl (Z)-3-[4-(benzylcarbamoyl)anilino]-2-cyanoprop-2-enoate
CID 28640024

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-cyano-3-(3-phenylmethoxyanilino)prop-2-enoate?
The IUPAC name of methyl (E)-2-cyano-3-(3-phenylmethoxyanilino)prop-2-enoate (CID 17138360) is methyl (E)-2-cyano-3-(3-phenylmethoxyanilino)prop-2-enoate.
What is the SMILES notation for methyl (E)-2-cyano-3-(3-phenylmethoxyanilino)prop-2-enoate?
The canonical SMILES for methyl (E)-2-cyano-3-(3-phenylmethoxyanilino)prop-2-enoate is COC(=O)/C(C#N)=C/Nc1cccc(OCc2ccccc2)c1.
What is the InChIKey of methyl (E)-2-cyano-3-(3-phenylmethoxyanilino)prop-2-enoate?
The InChIKey is RXILJEDBBKEZDK-NTCAYCPXSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-22-18(21)15(11-19)12-20-16-8-5-9-17(10-16)23-13-14-6-3-2-4-7-14/h2-10,12,20H,13H2,1H3/b15-12+.
What are the key properties of methyl (E)-2-cyano-3-(3-phenylmethoxyanilino)prop-2-enoate?
methyl (E)-2-cyano-3-(3-phenylmethoxyanilino)prop-2-enoate has a molecular weight of 308.34 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-cyano-3-(3-phenylmethoxyanilino)prop-2-enoate is sourced from PubChem (CID 17138360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).