methyl (E)-3-[2,5-bis(2-ethenoxyethoxy)phenyl]-2-cyanoprop-2-enoate

C19H21NO6 — CID 102507389

IUPACmethyl (E)-3-[2,5-bis(2-ethenoxyethoxy)phenyl]-2-cyanoprop-2-enoate
SMILESC=COCCOc1ccc(OCCOC=C)c(/C=C(\C#N)C(=O)OC)c1
InChIInChI=1S/C19H21NO6/c1-4-23-8-10-25-17-6-7-18(26-11-9-24-5-2)15(13-17)12-16(14-20)19(21)22-3/h4-7,12-13H,1-2,8-11H2,3H3/b16-12+
InChIKeyHQBVIWKRSSNSDH-FOWTUZBSSA-N
MW359.38 g/mol
LogP2.84
Rot. Bonds12

About methyl (E)-3-[2,5-bis(2-ethenoxyethoxy)phenyl]-2-cyanoprop-2-enoate

methyl (E)-3-[2,5-bis(2-ethenoxyethoxy)phenyl]-2-cyanoprop-2-enoate (PubChem CID 102507389) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is methyl (E)-3-[2,5-bis(2-ethenoxyethoxy)phenyl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2,5-bis(2-ethenoxyethoxy)phenyl]-2-cyanoprop-2-enoate
PubChem CID102507389
Molecular FormulaC19H21NO6
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Namemethyl (E)-3-[2,5-bis(2-ethenoxyethoxy)phenyl]-2-cyanoprop-2-enoate
SMILESC=COCCOc1ccc(OCCOC=C)c(/C=C(\C#N)C(=O)OC)c1
InChIInChI=1S/C19H21NO6/c1-4-23-8-10-25-17-6-7-18(26-11-9-24-5-2)15(13-17)12-16(14-20)19(21)22-3/h4-7,12-13H,1-2,8-11H2,3H3/b16-12+
InChIKeyHQBVIWKRSSNSDH-FOWTUZBSSA-N
XLogP2.84
TPSA87.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (E)-3-[2,5-bis(2-ethenoxyethoxy)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

methyl (Z)-2-cyano-3-[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-4-(2-ethenoxyethoxy)phenyl]prop-2-enoate
CID 177483809
methyl (E)-3-[4-[2-(3-bromophenoxy)ethoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate
CID 35770710
4-(2-ethenoxyethoxy)-1,2-dimethoxybenzene
CID 20722042
methyl (E)-3-[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate
CID 17375810
methyl (E)-2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enoate
CID 2426900
(Z)-2-cyano-3-(2,4-dipropoxyphenyl)prop-2-enamide
CID 2364639
methyl 2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 3512526
3-[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 3312481
(Z)-2-cyano-3-[2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 7317517
ethyl (E)-2-cyano-3-[2-[2-(3-methylphenoxy)ethoxy]-5-nitrophenyl]prop-2-enoate
CID 6520480
methyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3437873
methyl 2-cyano-3-(2-ethylphenyl)prop-2-enoate
CID 86010028

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2,5-bis(2-ethenoxyethoxy)phenyl]-2-cyanoprop-2-enoate?
The IUPAC name of methyl (E)-3-[2,5-bis(2-ethenoxyethoxy)phenyl]-2-cyanoprop-2-enoate (CID 102507389) is methyl (E)-3-[2,5-bis(2-ethenoxyethoxy)phenyl]-2-cyanoprop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2,5-bis(2-ethenoxyethoxy)phenyl]-2-cyanoprop-2-enoate?
The canonical SMILES for methyl (E)-3-[2,5-bis(2-ethenoxyethoxy)phenyl]-2-cyanoprop-2-enoate is C=COCCOc1ccc(OCCOC=C)c(/C=C(\C#N)C(=O)OC)c1.
What is the InChIKey of methyl (E)-3-[2,5-bis(2-ethenoxyethoxy)phenyl]-2-cyanoprop-2-enoate?
The InChIKey is HQBVIWKRSSNSDH-FOWTUZBSSA-N. The full InChI is InChI=1S/C19H21NO6/c1-4-23-8-10-25-17-6-7-18(26-11-9-24-5-2)15(13-17)12-16(14-20)19(21)22-3/h4-7,12-13H,1-2,8-11H2,3H3/b16-12+.
What are the key properties of methyl (E)-3-[2,5-bis(2-ethenoxyethoxy)phenyl]-2-cyanoprop-2-enoate?
methyl (E)-3-[2,5-bis(2-ethenoxyethoxy)phenyl]-2-cyanoprop-2-enoate has a molecular weight of 359.38 g/mol, XLogP of 2.84, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2,5-bis(2-ethenoxyethoxy)phenyl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 102507389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).