methyl (E)-3-(4-acetyloxy-3-methoxyphenyl)-2-cyanoprop-2-enoate

C14H13NO5 — CID 796992

IUPACmethyl (E)-3-(4-acetyloxy-3-methoxyphenyl)-2-cyanoprop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1ccc(OC(C)=O)c(OC)c1
InChIInChI=1S/C14H13NO5/c1-9(16)20-12-5-4-10(7-13(12)18-2)6-11(8-15)14(17)19-3/h4-7H,1-3H3/b11-6+
InChIKeyNBVRGELKMHKHPP-IZZDOVSWSA-N
MW275.26 g/mol
LogP1.70
Rot. Bonds4

About methyl (E)-3-(4-acetyloxy-3-methoxyphenyl)-2-cyanoprop-2-enoate

methyl (E)-3-(4-acetyloxy-3-methoxyphenyl)-2-cyanoprop-2-enoate (PubChem CID 796992) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is methyl (E)-3-(4-acetyloxy-3-methoxyphenyl)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(4-acetyloxy-3-methoxyphenyl)-2-cyanoprop-2-enoate
PubChem CID796992
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Namemethyl (E)-3-(4-acetyloxy-3-methoxyphenyl)-2-cyanoprop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1ccc(OC(C)=O)c(OC)c1
InChIInChI=1S/C14H13NO5/c1-9(16)20-12-5-4-10(7-13(12)18-2)6-11(8-15)14(17)19-3/h4-7H,1-3H3/b11-6+
InChIKeyNBVRGELKMHKHPP-IZZDOVSWSA-N
XLogP1.70
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3437873
[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 1188775
[4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] cyclohexanecarboxylate
CID 733849
[4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 2676847
methyl (E)-2-cyano-3-[3-methoxy-4-[2-(4-methylphenoxy)acetyl]oxyphenyl]prop-2-enoate
CID 19173767
methyl 2-cyano-3-[3-methoxy-4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyloxy]phenyl]prop-2-enoate
CID 1180283
[4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate
CID 1188804
methyl (E)-3-[4-[2-(2-bromophenoxy)acetyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate
CID 19173801
methyl (E)-2-cyano-3-[3-methoxy-4-[3-(4-propan-2-ylphenyl)propanoyloxy]phenyl]prop-2-enoate
CID 19221609
methyl 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate
CID 3484231
propan-2-yl (E)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 6211720
methyl 3-(4-acetyloxy-3-methoxyphenyl)-2-phenylprop-2-enoate
CID 131854961

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(4-acetyloxy-3-methoxyphenyl)-2-cyanoprop-2-enoate?
The IUPAC name of methyl (E)-3-(4-acetyloxy-3-methoxyphenyl)-2-cyanoprop-2-enoate (CID 796992) is methyl (E)-3-(4-acetyloxy-3-methoxyphenyl)-2-cyanoprop-2-enoate.
What is the SMILES notation for methyl (E)-3-(4-acetyloxy-3-methoxyphenyl)-2-cyanoprop-2-enoate?
The canonical SMILES for methyl (E)-3-(4-acetyloxy-3-methoxyphenyl)-2-cyanoprop-2-enoate is COC(=O)/C(C#N)=C/c1ccc(OC(C)=O)c(OC)c1.
What is the InChIKey of methyl (E)-3-(4-acetyloxy-3-methoxyphenyl)-2-cyanoprop-2-enoate?
The InChIKey is NBVRGELKMHKHPP-IZZDOVSWSA-N. The full InChI is InChI=1S/C14H13NO5/c1-9(16)20-12-5-4-10(7-13(12)18-2)6-11(8-15)14(17)19-3/h4-7H,1-3H3/b11-6+.
What are the key properties of methyl (E)-3-(4-acetyloxy-3-methoxyphenyl)-2-cyanoprop-2-enoate?
methyl (E)-3-(4-acetyloxy-3-methoxyphenyl)-2-cyanoprop-2-enoate has a molecular weight of 275.26 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(4-acetyloxy-3-methoxyphenyl)-2-cyanoprop-2-enoate is sourced from PubChem (CID 796992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).