ethane;[4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methyl]phenoxy]methyl 2-methylprop-2-enoate

C24H28O5 — CID 157092996

IUPACethane;[4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methyl]phenoxy]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCOc1ccc(Cc2ccc(/C=C/C(=O)OC)cc2)cc1.CC
InChIInChI=1S/C22H22O5.C2H6/c1-16(2)22(24)27-15-26-20-11-8-19(9-12-20)14-18-6-4-17(5-7-18)10-13-21(23)25-3;1-2/h4-13H,1,14-15H2,2-3H3;1-2H3/b13-10+;
InChIKeyAEWPQZQQSDUHPN-RSGUCCNWSA-N
MW396.48 g/mol
LogP4.95
Rot. Bonds8

About ethane;[4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methyl]phenoxy]methyl 2-methylprop-2-enoate

ethane;[4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methyl]phenoxy]methyl 2-methylprop-2-enoate (PubChem CID 157092996) has the molecular formula C24H28O5 and a molecular weight of 396.48 g/mol. Its IUPAC name is ethane;[4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methyl]phenoxy]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Nameethane;[4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methyl]phenoxy]methyl 2-methylprop-2-enoate
PubChem CID157092996
Molecular FormulaC24H28O5
Molecular Weight396.48 g/mol
Exact Mass396.19
IUPAC Nameethane;[4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methyl]phenoxy]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCOc1ccc(Cc2ccc(/C=C/C(=O)OC)cc2)cc1.CC
InChIInChI=1S/C22H22O5.C2H6/c1-16(2)22(24)27-15-26-20-11-8-19(9-12-20)14-18-6-4-17(5-7-18)10-13-21(23)25-3;1-2/h4-13H,1,14-15H2,2-3H3;1-2H3/b13-10+;
InChIKeyAEWPQZQQSDUHPN-RSGUCCNWSA-N
XLogP4.95
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-3-[4-[(Z)-3-[4-(2-methylprop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxycyclohexyl]oxy-3-oxoprop-1-enyl]phenoxy]methyl 2-methylprop-2-enoate
CID 59360215
[4-[4-[[(E)-3-phenylprop-2-enoyl]oxymethoxy]phenyl]phenoxy]methyl 2-methylprop-2-enoate
CID 20728904
6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate;(4-methylphenyl) 2-methylprop-2-enoate
CID 162076203
[2-ethyl-8-[4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]octyl] 2-methylprop-2-enoate
CID 67981142
methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 13208556
[4-[4-[(E)-3-[4-(2-methylprop-2-enoyloxymethyl)phenoxy]-3-oxoprop-1-enyl]phenyl]phenyl]methyl 2-methylprop-2-enoate
CID 68642334
methyl (E)-3-[4-[(3,5-diaminophenyl)methyl]phenyl]prop-2-enoate
CID 58454499
3-[5-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]pentyl]undecyl 2-methylprop-2-enoate
CID 67981815
6-[4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 100959401
[6-(3-methoxy-3-oxoprop-1-enyl)naphthalen-2-yl] 2-methylprop-2-enoate
CID 54241956
methyl (E)-3-[4-(3-bromopropoxy)phenyl]prop-2-enoate
CID 70495691
methyl (E)-3-(4-formylphenyl)prop-2-enoate
CID 11008713

Frequently Asked Questions

What is the IUPAC name of ethane;[4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methyl]phenoxy]methyl 2-methylprop-2-enoate?
The IUPAC name of ethane;[4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methyl]phenoxy]methyl 2-methylprop-2-enoate (CID 157092996) is ethane;[4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methyl]phenoxy]methyl 2-methylprop-2-enoate.
What is the SMILES notation for ethane;[4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methyl]phenoxy]methyl 2-methylprop-2-enoate?
The canonical SMILES for ethane;[4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methyl]phenoxy]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCOc1ccc(Cc2ccc(/C=C/C(=O)OC)cc2)cc1.CC.
What is the InChIKey of ethane;[4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methyl]phenoxy]methyl 2-methylprop-2-enoate?
The InChIKey is AEWPQZQQSDUHPN-RSGUCCNWSA-N. The full InChI is InChI=1S/C22H22O5.C2H6/c1-16(2)22(24)27-15-26-20-11-8-19(9-12-20)14-18-6-4-17(5-7-18)10-13-21(23)25-3;1-2/h4-13H,1,14-15H2,2-3H3;1-2H3/b13-10+;.
What are the key properties of ethane;[4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methyl]phenoxy]methyl 2-methylprop-2-enoate?
ethane;[4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methyl]phenoxy]methyl 2-methylprop-2-enoate has a molecular weight of 396.48 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methyl]phenoxy]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 157092996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).