butyl 3-[4-(N-[4-(3-butoxy-2-cyano-3-oxoprop-1-enyl)phenyl]anilino)phenyl]-2-cyanoprop-2-enoate

C34H33N3O4 — CID 123231117

IUPACbutyl 3-[4-(N-[4-(3-butoxy-2-cyano-3-oxoprop-1-enyl)phenyl]anilino)phenyl]-2-cyanoprop-2-enoate
SMILESCCCCOC(=O)C(C#N)=Cc1ccc(N(c2ccccc2)c2ccc(C=C(C#N)C(=O)OCCCC)cc2)cc1
InChIInChI=1S/C34H33N3O4/c1-3-5-20-40-33(38)28(24-35)22-26-12-16-31(17-13-26)37(30-10-8-7-9-11-30)32-18-14-27(15-19-32)23-29(25-36)34(39)41-21-6-4-2/h7-19,22-23H,3-6,20-21H2,1-2H3
InChIKeyFZWKBKJMNLGWHZ-UHFFFAOYSA-N
MW547.66 g/mol
LogP7.66
Rot. Bonds13

About butyl 3-[4-(N-[4-(3-butoxy-2-cyano-3-oxoprop-1-enyl)phenyl]anilino)phenyl]-2-cyanoprop-2-enoate

butyl 3-[4-(N-[4-(3-butoxy-2-cyano-3-oxoprop-1-enyl)phenyl]anilino)phenyl]-2-cyanoprop-2-enoate (PubChem CID 123231117) has the molecular formula C34H33N3O4 and a molecular weight of 547.66 g/mol. Its IUPAC name is butyl 3-[4-(N-[4-(3-butoxy-2-cyano-3-oxoprop-1-enyl)phenyl]anilino)phenyl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Namebutyl 3-[4-(N-[4-(3-butoxy-2-cyano-3-oxoprop-1-enyl)phenyl]anilino)phenyl]-2-cyanoprop-2-enoate
PubChem CID123231117
Molecular FormulaC34H33N3O4
Molecular Weight547.66 g/mol
Exact Mass547.25
IUPAC Namebutyl 3-[4-(N-[4-(3-butoxy-2-cyano-3-oxoprop-1-enyl)phenyl]anilino)phenyl]-2-cyanoprop-2-enoate
SMILESCCCCOC(=O)C(C#N)=Cc1ccc(N(c2ccccc2)c2ccc(C=C(C#N)C(=O)OCCCC)cc2)cc1
InChIInChI=1S/C34H33N3O4/c1-3-5-20-40-33(38)28(24-35)22-26-12-16-31(17-13-26)37(30-10-8-7-9-11-30)32-18-14-27(15-19-32)23-29(25-36)34(39)41-21-6-4-2/h7-19,22-23H,3-6,20-21H2,1-2H3
InChIKeyFZWKBKJMNLGWHZ-UHFFFAOYSA-N
XLogP7.66
TPSA103.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.66
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 butyl 3-[4-(N-[4-(3-butoxy-2-cyano-3-oxoprop-1-enyl)phenyl]anilino)phenyl]-2-cyanoprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 90475180
dodecyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 54088952
decyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 3511303
2-[(E)-2-cyano-3-phenylprop-2-enoyl]oxyethyl (E)-2-cyano-3-phenylprop-2-enoate
CID 2426764
2-(2-propoxyethoxy)ethyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 71078788
6-aminohexyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 53381507
propyl (E)-2-cyano-3-(N-methylanilino)prop-2-enoate
CID 134120999
ethyl (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoate
CID 170874354
butyl 3-(3-bromo-4-fluorophenyl)-2-cyanoprop-2-enoate
CID 75848451
ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 728728
butyl 2-cyano-3-thiophen-2-ylprop-2-enoate
CID 76862668
(Z)-3-(4-butoxyphenyl)-2-cyanoprop-2-enamide
CID 2198362

Frequently Asked Questions

What is the IUPAC name of butyl 3-[4-(N-[4-(3-butoxy-2-cyano-3-oxoprop-1-enyl)phenyl]anilino)phenyl]-2-cyanoprop-2-enoate?
The IUPAC name of butyl 3-[4-(N-[4-(3-butoxy-2-cyano-3-oxoprop-1-enyl)phenyl]anilino)phenyl]-2-cyanoprop-2-enoate (CID 123231117) is butyl 3-[4-(N-[4-(3-butoxy-2-cyano-3-oxoprop-1-enyl)phenyl]anilino)phenyl]-2-cyanoprop-2-enoate.
What is the SMILES notation for butyl 3-[4-(N-[4-(3-butoxy-2-cyano-3-oxoprop-1-enyl)phenyl]anilino)phenyl]-2-cyanoprop-2-enoate?
The canonical SMILES for butyl 3-[4-(N-[4-(3-butoxy-2-cyano-3-oxoprop-1-enyl)phenyl]anilino)phenyl]-2-cyanoprop-2-enoate is CCCCOC(=O)C(C#N)=Cc1ccc(N(c2ccccc2)c2ccc(C=C(C#N)C(=O)OCCCC)cc2)cc1.
What is the InChIKey of butyl 3-[4-(N-[4-(3-butoxy-2-cyano-3-oxoprop-1-enyl)phenyl]anilino)phenyl]-2-cyanoprop-2-enoate?
The InChIKey is FZWKBKJMNLGWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3O4/c1-3-5-20-40-33(38)28(24-35)22-26-12-16-31(17-13-26)37(30-10-8-7-9-11-30)32-18-14-27(15-19-32)23-29(25-36)34(39)41-21-6-4-2/h7-19,22-23H,3-6,20-21H2,1-2H3.
What are the key properties of butyl 3-[4-(N-[4-(3-butoxy-2-cyano-3-oxoprop-1-enyl)phenyl]anilino)phenyl]-2-cyanoprop-2-enoate?
butyl 3-[4-(N-[4-(3-butoxy-2-cyano-3-oxoprop-1-enyl)phenyl]anilino)phenyl]-2-cyanoprop-2-enoate has a molecular weight of 547.66 g/mol, XLogP of 7.66, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[4-(N-[4-(3-butoxy-2-cyano-3-oxoprop-1-enyl)phenyl]anilino)phenyl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 123231117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).