ethyl 3-[4-[2-[4-[bis(2-prop-2-enoyloxyethyl)amino]phenyl]ethynyl]phenyl]-2-cyanoprop-2-enoate

C30H28N2O6 — CID 76628892

IUPACethyl 3-[4-[2-[4-[bis(2-prop-2-enoyloxyethyl)amino]phenyl]ethynyl]phenyl]-2-cyanoprop-2-enoate
SMILESC=CC(=O)OCCN(CCOC(=O)C=C)c1ccc(C#Cc2ccc(C=C(C#N)C(=O)OCC)cc2)cc1
InChIInChI=1S/C30H28N2O6/c1-4-28(33)37-19-17-32(18-20-38-29(34)5-2)27-15-13-24(14-16-27)8-7-23-9-11-25(12-10-23)21-26(22-31)30(35)36-6-3/h4-5,9-16,21H,1-2,6,17-20H2,3H3
InChIKeyOYMFBYCXIKHPPO-UHFFFAOYSA-N
MW512.56 g/mol
LogP3.82
Rot. Bonds12

About ethyl 3-[4-[2-[4-[bis(2-prop-2-enoyloxyethyl)amino]phenyl]ethynyl]phenyl]-2-cyanoprop-2-enoate

ethyl 3-[4-[2-[4-[bis(2-prop-2-enoyloxyethyl)amino]phenyl]ethynyl]phenyl]-2-cyanoprop-2-enoate (PubChem CID 76628892) has the molecular formula C30H28N2O6 and a molecular weight of 512.56 g/mol. Its IUPAC name is ethyl 3-[4-[2-[4-[bis(2-prop-2-enoyloxyethyl)amino]phenyl]ethynyl]phenyl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-[2-[4-[bis(2-prop-2-enoyloxyethyl)amino]phenyl]ethynyl]phenyl]-2-cyanoprop-2-enoate
PubChem CID76628892
Molecular FormulaC30H28N2O6
Molecular Weight512.56 g/mol
Exact Mass512.19
IUPAC Nameethyl 3-[4-[2-[4-[bis(2-prop-2-enoyloxyethyl)amino]phenyl]ethynyl]phenyl]-2-cyanoprop-2-enoate
SMILESC=CC(=O)OCCN(CCOC(=O)C=C)c1ccc(C#Cc2ccc(C=C(C#N)C(=O)OCC)cc2)cc1
InChIInChI=1S/C30H28N2O6/c1-4-28(33)37-19-17-32(18-20-38-29(34)5-2)27-15-13-24(14-16-27)8-7-23-9-11-25(12-10-23)21-26(22-31)30(35)36-6-3/h4-5,9-16,21H,1-2,6,17-20H2,3H3
InChIKeyOYMFBYCXIKHPPO-UHFFFAOYSA-N
XLogP3.82
TPSA105.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.56
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 3-[4-[2-[4-[bis(2-prop-2-enoyloxyethyl)amino]phenyl]ethynyl]phenyl]-2-cyanoprop-2-enoate with MolForge

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Related Compounds

ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 728728
2-prop-2-enoyloxyethyl 3-[4-[butyl-[6-[N-butyl-4-[2-cyano-3-oxo-3-(2-prop-2-enoyloxyethoxy)prop-1-enyl]anilino]-4-cyanohexyl]amino]phenyl]-2-cyanoprop-2-enoate
CID 123696138
ethyl 2-cyano-3-[4-[[4-[[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-N-(hydroxymethyl)anilino]methyl]phenyl]methyl-(hydroxymethyl)amino]phenyl]prop-2-enoate
CID 123772182
2-[4-methyl-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate
CID 59017027
ethyl 2-cyano-3-[4-[4-[[4-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-N-methylanilino]phenyl]methyl]-N-methylanilino]phenyl]prop-2-enoate
CID 123805797
ethyl (Z)-3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 2307363
butyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 90475180
ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 6379099
ethyl 2-cyano-3-[4-[2-[4-[[4-[2-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-N-methylanilino]ethoxy]phenyl]methyl]phenoxy]ethyl-methylamino]phenyl]prop-2-enoate
CID 123404577
ethyl (E)-2-cyano-3-[4-[[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoacetyl]amino]phenyl]prop-2-enoate
CID 6304333
2-[(E)-2-cyano-3-[4-(dipropylamino)phenyl]prop-2-enoyl]oxypropyl (E)-2-cyano-3-[4-(dipropylamino)phenyl]prop-2-enoate
CID 71260623
2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 46224176

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[2-[4-[bis(2-prop-2-enoyloxyethyl)amino]phenyl]ethynyl]phenyl]-2-cyanoprop-2-enoate?
The IUPAC name of ethyl 3-[4-[2-[4-[bis(2-prop-2-enoyloxyethyl)amino]phenyl]ethynyl]phenyl]-2-cyanoprop-2-enoate (CID 76628892) is ethyl 3-[4-[2-[4-[bis(2-prop-2-enoyloxyethyl)amino]phenyl]ethynyl]phenyl]-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl 3-[4-[2-[4-[bis(2-prop-2-enoyloxyethyl)amino]phenyl]ethynyl]phenyl]-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl 3-[4-[2-[4-[bis(2-prop-2-enoyloxyethyl)amino]phenyl]ethynyl]phenyl]-2-cyanoprop-2-enoate is C=CC(=O)OCCN(CCOC(=O)C=C)c1ccc(C#Cc2ccc(C=C(C#N)C(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl 3-[4-[2-[4-[bis(2-prop-2-enoyloxyethyl)amino]phenyl]ethynyl]phenyl]-2-cyanoprop-2-enoate?
The InChIKey is OYMFBYCXIKHPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O6/c1-4-28(33)37-19-17-32(18-20-38-29(34)5-2)27-15-13-24(14-16-27)8-7-23-9-11-25(12-10-23)21-26(22-31)30(35)36-6-3/h4-5,9-16,21H,1-2,6,17-20H2,3H3.
What are the key properties of ethyl 3-[4-[2-[4-[bis(2-prop-2-enoyloxyethyl)amino]phenyl]ethynyl]phenyl]-2-cyanoprop-2-enoate?
ethyl 3-[4-[2-[4-[bis(2-prop-2-enoyloxyethyl)amino]phenyl]ethynyl]phenyl]-2-cyanoprop-2-enoate has a molecular weight of 512.56 g/mol, XLogP of 3.82, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[2-[4-[bis(2-prop-2-enoyloxyethyl)amino]phenyl]ethynyl]phenyl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 76628892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).