ethyl 3-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-pyridinyl]amino]-2-cyanoprop-2-enoate

C23H25N3O5 — CID 139776290

IUPACethyl 3-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-pyridinyl]amino]-2-cyanoprop-2-enoate
SMILESCCCc1c(OCc2cccnc2NC=C(C#N)C(=O)OCC)ccc(C(C)=O)c1O
InChIInChI=1S/C23H25N3O5/c1-4-7-19-20(10-9-18(15(3)27)21(19)28)31-14-16-8-6-11-25-22(16)26-13-17(12-24)23(29)30-5-2/h6,8-11,13,28H,4-5,7,14H2,1-3H3,(H,25,26)
InChIKeyANRPESIEYLJKQU-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.90
Rot. Bonds10

About ethyl 3-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-pyridinyl]amino]-2-cyanoprop-2-enoate

ethyl 3-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-pyridinyl]amino]-2-cyanoprop-2-enoate (PubChem CID 139776290) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is ethyl 3-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-pyridinyl]amino]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-pyridinyl]amino]-2-cyanoprop-2-enoate
PubChem CID139776290
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Nameethyl 3-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-pyridinyl]amino]-2-cyanoprop-2-enoate
SMILESCCCc1c(OCc2cccnc2NC=C(C#N)C(=O)OCC)ccc(C(C)=O)c1O
InChIInChI=1S/C23H25N3O5/c1-4-7-19-20(10-9-18(15(3)27)21(19)28)31-14-16-8-6-11-25-22(16)26-13-17(12-24)23(29)30-5-2/h6,8-11,13,28H,4-5,7,14H2,1-3H3,(H,25,26)
InChIKeyANRPESIEYLJKQU-UHFFFAOYSA-N
XLogP3.90
TPSA121.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Launch Full Analysis

Related Compounds

ethyl 2-[[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]pyridine-3-carboxylate
CID 134870264
2-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-3-carbonitrile
CID 59599533
1-[2-hydroxy-3-propyl-4-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]phenyl]ethanone
CID 13368614
1-(2-hydroxy-4-pentoxy-3-propylphenyl)ethanone thiocyanate
CID 21294042
4-[(E)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)prop-1-enyl]benzonitrile
CID 13458140
ethyl (E)-2-cyano-3-(2-propoxyanilino)prop-2-enoate
CID 8812471
ethyl (Z)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enoate
CID 6123042
6-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-3-carbonitrile
CID 59599579
ethyl 2-cyano-3-[(3,5-dimethyl-2-pyridinyl)amino]prop-2-enoate
CID 70591492
ethyl (E)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enoate
CID 10733296
ethyl 2-cyano-3-(2,6-dimethylanilino)prop-2-enoate
CID 70458010
ethyl (E)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate
CID 8811343

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-pyridinyl]amino]-2-cyanoprop-2-enoate?
The IUPAC name of ethyl 3-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-pyridinyl]amino]-2-cyanoprop-2-enoate (CID 139776290) is ethyl 3-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-pyridinyl]amino]-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl 3-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-pyridinyl]amino]-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl 3-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-pyridinyl]amino]-2-cyanoprop-2-enoate is CCCc1c(OCc2cccnc2NC=C(C#N)C(=O)OCC)ccc(C(C)=O)c1O.
What is the InChIKey of ethyl 3-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-pyridinyl]amino]-2-cyanoprop-2-enoate?
The InChIKey is ANRPESIEYLJKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-4-7-19-20(10-9-18(15(3)27)21(19)28)31-14-16-8-6-11-25-22(16)26-13-17(12-24)23(29)30-5-2/h6,8-11,13,28H,4-5,7,14H2,1-3H3,(H,25,26).
What are the key properties of ethyl 3-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-pyridinyl]amino]-2-cyanoprop-2-enoate?
ethyl 3-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-pyridinyl]amino]-2-cyanoprop-2-enoate has a molecular weight of 423.47 g/mol, XLogP of 3.90, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-pyridinyl]amino]-2-cyanoprop-2-enoate is sourced from PubChem (CID 139776290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).