4-O-ethyl 1-O-[2-methyl-4-[(E)-3-oxo-3-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenoxy]prop-1-enyl]phenyl] 2-methylidenebutanedioate

C35H34O9 — CID 154624924

IUPAC4-O-ethyl 1-O-[2-methyl-4-[(E)-3-oxo-3-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenoxy]prop-1-enyl]phenyl] 2-methylidenebutanedioate
SMILESC=CC(=O)OCCCOc1ccc(-c2ccc(OC(=O)/C=C/c3ccc(OC(=O)C(=C)CC(=O)OCC)c(C)c3)cc2)cc1
InChIInChI=1S/C35H34O9/c1-5-32(36)42-21-7-20-41-29-14-10-27(11-15-29)28-12-16-30(17-13-28)43-33(37)19-9-26-8-18-31(24(3)22-26)44-35(39)25(4)23-34(38)40-6-2/h5,8-19,22H,1,4,6-7,20-21,23H2,2-3H3/b19-9+
InChIKeyYZKLMOOBBAMCKZ-DJKKODMXSA-N
MW598.65 g/mol
LogP6.19
Rot. Bonds15

About 4-O-ethyl 1-O-[2-methyl-4-[(E)-3-oxo-3-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenoxy]prop-1-enyl]phenyl] 2-methylidenebutanedioate

4-O-ethyl 1-O-[2-methyl-4-[(E)-3-oxo-3-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenoxy]prop-1-enyl]phenyl] 2-methylidenebutanedioate (PubChem CID 154624924) has the molecular formula C35H34O9 and a molecular weight of 598.65 g/mol. Its IUPAC name is 4-O-ethyl 1-O-[2-methyl-4-[(E)-3-oxo-3-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenoxy]prop-1-enyl]phenyl] 2-methylidenebutanedioate.

Molecular Properties

Compound Name4-O-ethyl 1-O-[2-methyl-4-[(E)-3-oxo-3-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenoxy]prop-1-enyl]phenyl] 2-methylidenebutanedioate
PubChem CID154624924
Molecular FormulaC35H34O9
Molecular Weight598.65 g/mol
Exact Mass598.22
IUPAC Name4-O-ethyl 1-O-[2-methyl-4-[(E)-3-oxo-3-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenoxy]prop-1-enyl]phenyl] 2-methylidenebutanedioate
SMILESC=CC(=O)OCCCOc1ccc(-c2ccc(OC(=O)/C=C/c3ccc(OC(=O)C(=C)CC(=O)OCC)c(C)c3)cc2)cc1
InChIInChI=1S/C35H34O9/c1-5-32(36)42-21-7-20-41-29-14-10-27(11-15-29)28-12-16-30(17-13-28)43-33(37)19-9-26-8-18-31(24(3)22-26)44-35(39)25(4)23-34(38)40-6-2/h5,8-19,22H,1,4,6-7,20-21,23H2,2-3H3/b19-9+
InChIKeyYZKLMOOBBAMCKZ-DJKKODMXSA-N
XLogP6.19
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.65
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 4-O-ethyl 1-O-[2-methyl-4-[(E)-3-oxo-3-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenoxy]prop-1-enyl]phenyl] 2-methylidenebutanedioate with MolForge

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Related Compounds

3-[4-[4-[(E)-3-(3-methyl-4-prop-2-enoyloxyphenyl)prop-2-enoyl]sulfanylphenyl]phenoxy]propyl prop-2-enoate
CID 155241932
[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-[3,4-bis(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate
CID 59734899
4-O-methyl 1-O-[4-[(E)-3-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl]prop-2-enoyl]phenyl] 2-methylidenebutanedioate
CID 154624850
4-O-ethyl 1-O-[4-[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenoxy]carbonylphenoxy]butyl] 2-methylidenebutanedioate
CID 154625073
[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 101360108
[2-methyl-4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl] (Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate
CID 58444516
4-[4-[(E)-3-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]prop-2-enoyl]oxyphenoxy]butyl 2-(hydroxymethyl)prop-2-enoate
CID 148970419
4-O-cyclohexyl 1-O-[3-[4-[(E)-3-[4-(2-prop-2-enoyloxyethoxy)phenyl]prop-2-enoyl]oxyphenoxy]propyl] 2-methylidenebutanedioate
CID 154624968
(3-methyl-4-prop-2-enoyloxybutyl) 4-[4-[(E)-3-[3-methyl-4-(8-prop-2-enoyloxyoctoxy)phenyl]prop-2-enoyl]oxyphenyl]benzoate
CID 89384925
[4-[4-[(E)-N-[(E)-[3-ethoxy-4-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-C-methylcarbonimidoyl]phenyl]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate
CID 58444464
[3-methyl-4-[(E)-3-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]prop-2-enoyl]oxyphenyl] 4-(2-methylprop-2-enoyloxy)benzoate
CID 129281761
4-[4-[(E)-3-oxo-3-[4-(2-prop-2-enoyloxyethoxy)phenoxy]prop-1-enyl]phenoxy]butyl 2-(hydroxymethyl)prop-2-enoate
CID 147423607

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 1-O-[2-methyl-4-[(E)-3-oxo-3-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenoxy]prop-1-enyl]phenyl] 2-methylidenebutanedioate?
The IUPAC name of 4-O-ethyl 1-O-[2-methyl-4-[(E)-3-oxo-3-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenoxy]prop-1-enyl]phenyl] 2-methylidenebutanedioate (CID 154624924) is 4-O-ethyl 1-O-[2-methyl-4-[(E)-3-oxo-3-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenoxy]prop-1-enyl]phenyl] 2-methylidenebutanedioate.
What is the SMILES notation for 4-O-ethyl 1-O-[2-methyl-4-[(E)-3-oxo-3-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenoxy]prop-1-enyl]phenyl] 2-methylidenebutanedioate?
The canonical SMILES for 4-O-ethyl 1-O-[2-methyl-4-[(E)-3-oxo-3-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenoxy]prop-1-enyl]phenyl] 2-methylidenebutanedioate is C=CC(=O)OCCCOc1ccc(-c2ccc(OC(=O)/C=C/c3ccc(OC(=O)C(=C)CC(=O)OCC)c(C)c3)cc2)cc1.
What is the InChIKey of 4-O-ethyl 1-O-[2-methyl-4-[(E)-3-oxo-3-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenoxy]prop-1-enyl]phenyl] 2-methylidenebutanedioate?
The InChIKey is YZKLMOOBBAMCKZ-DJKKODMXSA-N. The full InChI is InChI=1S/C35H34O9/c1-5-32(36)42-21-7-20-41-29-14-10-27(11-15-29)28-12-16-30(17-13-28)43-33(37)19-9-26-8-18-31(24(3)22-26)44-35(39)25(4)23-34(38)40-6-2/h5,8-19,22H,1,4,6-7,20-21,23H2,2-3H3/b19-9+.
What are the key properties of 4-O-ethyl 1-O-[2-methyl-4-[(E)-3-oxo-3-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenoxy]prop-1-enyl]phenyl] 2-methylidenebutanedioate?
4-O-ethyl 1-O-[2-methyl-4-[(E)-3-oxo-3-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenoxy]prop-1-enyl]phenyl] 2-methylidenebutanedioate has a molecular weight of 598.65 g/mol, XLogP of 6.19, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 1-O-[2-methyl-4-[(E)-3-oxo-3-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenoxy]prop-1-enyl]phenyl] 2-methylidenebutanedioate is sourced from PubChem (CID 154624924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).