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

C18H15NO3 — CID 902994

IUPACmethyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C18H15NO3/c1-21-18(20)16(12-19)10-15-8-5-9-17(11-15)22-13-14-6-3-2-4-7-14/h2-11H,13H2,1H3/b16-10+
InChIKeyDIQFRPZVDLHWBK-MHWRWJLKSA-N
MW293.32 g/mol
LogP3.35
Rot. Bonds5

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

methyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate (PubChem CID 902994) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is methyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate
PubChem CID902994
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC Namemethyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C18H15NO3/c1-21-18(20)16(12-19)10-15-8-5-9-17(11-15)22-13-14-6-3-2-4-7-14/h2-11H,13H2,1H3/b16-10+
InChIKeyDIQFRPZVDLHWBK-MHWRWJLKSA-N
XLogP3.35
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-methoxyethyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate
CID 2623270
2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 2853976
(E)-3-methoxycarbonyl-4-(3-phenylmethoxyphenyl)but-3-enoic acid
CID 68858206
methyl (E)-2-cyano-3-(3-phenylmethoxyanilino)prop-2-enoate
CID 17138360
(E)-2-cyano-N-(1-phenylethyl)-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 6087867
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 124646626
(Z)-2-cyano-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 44665646
(E)-2-(3-nitrobenzoyl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile
CID 21381550
2-cyano-N-(2-methyl-5-nitrophenyl)-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 4013378
methyl 2-[[(E)-2-cyano-3-[3-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 2377602
4-[[3-[(Z)-2-cyano-3-(4-methoxycarbonylanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 126071456
(E)-3-ethoxycarbonyl-4-(3-phenylmethoxyphenyl)but-3-enoic acid
CID 59590470

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate?
The IUPAC name of methyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate (CID 902994) is methyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate is COC(=O)/C(C#N)=C/c1cccc(OCc2ccccc2)c1.
What is the InChIKey of methyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate?
The InChIKey is DIQFRPZVDLHWBK-MHWRWJLKSA-N. The full InChI is InChI=1S/C18H15NO3/c1-21-18(20)16(12-19)10-15-8-5-9-17(11-15)22-13-14-6-3-2-4-7-14/h2-11H,13H2,1H3/b16-10+.
What are the key properties of methyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate?
methyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate has a molecular weight of 293.32 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 902994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).