methyl 4-[[(Z)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate

C25H28N2O5 — CID 124644742

IUPACmethyl 4-[[(Z)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCCCCCCOc1ccc(/C=C(/C#N)C(=O)Nc2ccc(C(=O)OC)cc2)cc1OC
InChIInChI=1S/C25H28N2O5/c1-4-5-6-7-14-32-22-13-8-18(16-23(22)30-2)15-20(17-26)24(28)27-21-11-9-19(10-12-21)25(29)31-3/h8-13,15-16H,4-7,14H2,1-3H3,(H,27,28)/b20-15-
InChIKeySIPNQUFXMGGFKC-HKWRFOASSA-N
MW436.51 g/mol
LogP4.99
Rot. Bonds11

About methyl 4-[[(Z)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate

methyl 4-[[(Z)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate (PubChem CID 124644742) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is methyl 4-[[(Z)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(Z)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate
PubChem CID124644742
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Namemethyl 4-[[(Z)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCCCCCCOc1ccc(/C=C(/C#N)C(=O)Nc2ccc(C(=O)OC)cc2)cc1OC
InChIInChI=1S/C25H28N2O5/c1-4-5-6-7-14-32-22-13-8-18(16-23(22)30-2)15-20(17-26)24(28)27-21-11-9-19(10-12-21)25(29)31-3/h8-13,15-16H,4-7,14H2,1-3H3,(H,27,28)/b20-15-
InChIKeySIPNQUFXMGGFKC-HKWRFOASSA-N
XLogP4.99
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[(Z)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[(Z)-2-cyano-3-(3-ethoxy-4-octoxyphenyl)prop-2-enoyl]amino]benzoate
CID 124555045
ethyl 4-[[(E)-3-(4-butoxy-3-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 2344110
(Z)-2-cyano-3-(3-methoxy-4-pentoxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 2130654
N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 2791527
(E)-N-(3-bromophenyl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 19172479
(E)-2-cyano-N-(2,6-diethylphenyl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 19174091
(E)-N-(4-acetylphenyl)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19172897
2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 4165571
(E)-2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 6025938
methyl 2-[[2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 4035471
(E)-3-(4-butoxy-3-methoxyphenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 2130604
methyl 4-[[(E)-3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 126224641

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(Z)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 4-[[(Z)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate (CID 124644742) is methyl 4-[[(Z)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(Z)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(Z)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate is CCCCCCOc1ccc(/C=C(/C#N)C(=O)Nc2ccc(C(=O)OC)cc2)cc1OC.
What is the InChIKey of methyl 4-[[(Z)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is SIPNQUFXMGGFKC-HKWRFOASSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-4-5-6-7-14-32-22-13-8-18(16-23(22)30-2)15-20(17-26)24(28)27-21-11-9-19(10-12-21)25(29)31-3/h8-13,15-16H,4-7,14H2,1-3H3,(H,27,28)/b20-15-.
What are the key properties of methyl 4-[[(Z)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate?
methyl 4-[[(Z)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 436.51 g/mol, XLogP of 4.99, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(Z)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 124644742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).