methyl (E)-2-cyano-3-[3-methoxy-4-[3-(4-propan-2-ylphenyl)propanoyloxy]phenyl]prop-2-enoate

C24H25NO5 — CID 19221609

IUPACmethyl (E)-2-cyano-3-[3-methoxy-4-[3-(4-propan-2-ylphenyl)propanoyloxy]phenyl]prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1ccc(OC(=O)CCc2ccc(C(C)C)cc2)c(OC)c1
InChIInChI=1S/C24H25NO5/c1-16(2)19-9-5-17(6-10-19)8-12-23(26)30-21-11-7-18(14-22(21)28-3)13-20(15-25)24(27)29-4/h5-7,9-11,13-14,16H,8,12H2,1-4H3/b20-13+
InChIKeyHSZFGQTUKOFRPT-DEDYPNTBSA-N
MW407.47 g/mol
LogP4.44
Rot. Bonds8

About methyl (E)-2-cyano-3-[3-methoxy-4-[3-(4-propan-2-ylphenyl)propanoyloxy]phenyl]prop-2-enoate

methyl (E)-2-cyano-3-[3-methoxy-4-[3-(4-propan-2-ylphenyl)propanoyloxy]phenyl]prop-2-enoate (PubChem CID 19221609) has the molecular formula C24H25NO5 and a molecular weight of 407.47 g/mol. Its IUPAC name is methyl (E)-2-cyano-3-[3-methoxy-4-[3-(4-propan-2-ylphenyl)propanoyloxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-cyano-3-[3-methoxy-4-[3-(4-propan-2-ylphenyl)propanoyloxy]phenyl]prop-2-enoate
PubChem CID19221609
Molecular FormulaC24H25NO5
Molecular Weight407.47 g/mol
Exact Mass407.17
IUPAC Namemethyl (E)-2-cyano-3-[3-methoxy-4-[3-(4-propan-2-ylphenyl)propanoyloxy]phenyl]prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1ccc(OC(=O)CCc2ccc(C(C)C)cc2)c(OC)c1
InChIInChI=1S/C24H25NO5/c1-16(2)19-9-5-17(6-10-19)8-12-23(26)30-21-11-7-18(14-22(21)28-3)13-20(15-25)24(27)29-4/h5-7,9-11,13-14,16H,8,12H2,1-4H3/b20-13+
InChIKeyHSZFGQTUKOFRPT-DEDYPNTBSA-N
XLogP4.44
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.44
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

ethyl (E)-2-cyano-3-[3-methoxy-4-[3-(4-methylphenyl)propanoyloxy]phenyl]prop-2-enoate
CID 19220606
methyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3437873
methyl (E)-3-(4-acetyloxy-3-methoxyphenyl)-2-cyanoprop-2-enoate
CID 796992
ethyl (E)-2-cyano-3-[3-methoxy-4-[2-(4-propan-2-ylphenoxy)acetyl]oxyphenyl]prop-2-enoate
CID 19172348
[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 1188775
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-propan-2-ylphenyl)propanoate
CID 19221605
[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] butanoate
CID 19184409
methyl 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate
CID 3484231
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-propan-2-ylbenzoate
CID 2071964
ethyl (E)-3-[4-[4-(2-bromo-4-propan-2-ylphenoxy)butanoyloxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate
CID 19206404
methyl (E)-2-cyano-3-[3-methoxy-4-[2-(4-methylphenoxy)acetyl]oxyphenyl]prop-2-enoate
CID 19173767
[4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 2676847

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-cyano-3-[3-methoxy-4-[3-(4-propan-2-ylphenyl)propanoyloxy]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-2-cyano-3-[3-methoxy-4-[3-(4-propan-2-ylphenyl)propanoyloxy]phenyl]prop-2-enoate (CID 19221609) is methyl (E)-2-cyano-3-[3-methoxy-4-[3-(4-propan-2-ylphenyl)propanoyloxy]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-2-cyano-3-[3-methoxy-4-[3-(4-propan-2-ylphenyl)propanoyloxy]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-2-cyano-3-[3-methoxy-4-[3-(4-propan-2-ylphenyl)propanoyloxy]phenyl]prop-2-enoate is COC(=O)/C(C#N)=C/c1ccc(OC(=O)CCc2ccc(C(C)C)cc2)c(OC)c1.
What is the InChIKey of methyl (E)-2-cyano-3-[3-methoxy-4-[3-(4-propan-2-ylphenyl)propanoyloxy]phenyl]prop-2-enoate?
The InChIKey is HSZFGQTUKOFRPT-DEDYPNTBSA-N. The full InChI is InChI=1S/C24H25NO5/c1-16(2)19-9-5-17(6-10-19)8-12-23(26)30-21-11-7-18(14-22(21)28-3)13-20(15-25)24(27)29-4/h5-7,9-11,13-14,16H,8,12H2,1-4H3/b20-13+.
What are the key properties of methyl (E)-2-cyano-3-[3-methoxy-4-[3-(4-propan-2-ylphenyl)propanoyloxy]phenyl]prop-2-enoate?
methyl (E)-2-cyano-3-[3-methoxy-4-[3-(4-propan-2-ylphenyl)propanoyloxy]phenyl]prop-2-enoate has a molecular weight of 407.47 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-cyano-3-[3-methoxy-4-[3-(4-propan-2-ylphenyl)propanoyloxy]phenyl]prop-2-enoate is sourced from PubChem (CID 19221609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).