4-[4-[(E)-3-oxo-3-[4-(2-prop-2-enoyloxyethoxy)phenoxy]prop-1-enyl]phenoxy]butyl 2-(hydroxymethyl)prop-2-enoate

C28H30O9 — CID 147423607

IUPAC4-[4-[(E)-3-oxo-3-[4-(2-prop-2-enoyloxyethoxy)phenoxy]prop-1-enyl]phenoxy]butyl 2-(hydroxymethyl)prop-2-enoate
SMILESC=CC(=O)OCCOc1ccc(OC(=O)/C=C/c2ccc(OCCCCOC(=O)C(=C)CO)cc2)cc1
InChIInChI=1S/C28H30O9/c1-3-26(30)35-19-18-34-24-11-13-25(14-12-24)37-27(31)15-8-22-6-9-23(10-7-22)33-16-4-5-17-36-28(32)21(2)20-29/h3,6-15,29H,1-2,4-5,16-20H2/b15-8+
InChIKeyDSYYBZXRWDZAQD-OVCLIPMQSA-N
MW510.54 g/mol
LogP3.66
Rot. Bonds16

About 4-[4-[(E)-3-oxo-3-[4-(2-prop-2-enoyloxyethoxy)phenoxy]prop-1-enyl]phenoxy]butyl 2-(hydroxymethyl)prop-2-enoate

4-[4-[(E)-3-oxo-3-[4-(2-prop-2-enoyloxyethoxy)phenoxy]prop-1-enyl]phenoxy]butyl 2-(hydroxymethyl)prop-2-enoate (PubChem CID 147423607) has the molecular formula C28H30O9 and a molecular weight of 510.54 g/mol. Its IUPAC name is 4-[4-[(E)-3-oxo-3-[4-(2-prop-2-enoyloxyethoxy)phenoxy]prop-1-enyl]phenoxy]butyl 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name4-[4-[(E)-3-oxo-3-[4-(2-prop-2-enoyloxyethoxy)phenoxy]prop-1-enyl]phenoxy]butyl 2-(hydroxymethyl)prop-2-enoate
PubChem CID147423607
Molecular FormulaC28H30O9
Molecular Weight510.54 g/mol
Exact Mass510.19
IUPAC Name4-[4-[(E)-3-oxo-3-[4-(2-prop-2-enoyloxyethoxy)phenoxy]prop-1-enyl]phenoxy]butyl 2-(hydroxymethyl)prop-2-enoate
SMILESC=CC(=O)OCCOc1ccc(OC(=O)/C=C/c2ccc(OCCCCOC(=O)C(=C)CO)cc2)cc1
InChIInChI=1S/C28H30O9/c1-3-26(30)35-19-18-34-24-11-13-25(14-12-24)37-27(31)15-8-22-6-9-23(10-7-22)33-16-4-5-17-36-28(32)21(2)20-29/h3,6-15,29H,1-2,4-5,16-20H2/b15-8+
InChIKeyDSYYBZXRWDZAQD-OVCLIPMQSA-N
XLogP3.66
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.54
LogP ≤ 53.66
H-Bond Donors ≤ 51
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'}

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Related Compounds

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
(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid
CID 11208514
[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 101360108
3-[4-(12-prop-2-enoyloxydodecoxy)phenyl]prop-2-enoic acid
CID 67554557
[4-[4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl]sulfonylphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 59816708
4-O-methyl 1-O-[4-[4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]phenoxy]butyl] 2-methylidenebutanedioate
CID 154624808
(E)-3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 11568339
6-[4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 100959401
(4-prop-2-enoyloxyphenyl) (E)-3-(4-hexoxyphenyl)prop-2-enoate
CID 59668527
6-prop-2-enoyloxyhexyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 134454514
[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-[3,4-bis(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate
CID 59734899

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-3-oxo-3-[4-(2-prop-2-enoyloxyethoxy)phenoxy]prop-1-enyl]phenoxy]butyl 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of 4-[4-[(E)-3-oxo-3-[4-(2-prop-2-enoyloxyethoxy)phenoxy]prop-1-enyl]phenoxy]butyl 2-(hydroxymethyl)prop-2-enoate (CID 147423607) is 4-[4-[(E)-3-oxo-3-[4-(2-prop-2-enoyloxyethoxy)phenoxy]prop-1-enyl]phenoxy]butyl 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for 4-[4-[(E)-3-oxo-3-[4-(2-prop-2-enoyloxyethoxy)phenoxy]prop-1-enyl]phenoxy]butyl 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for 4-[4-[(E)-3-oxo-3-[4-(2-prop-2-enoyloxyethoxy)phenoxy]prop-1-enyl]phenoxy]butyl 2-(hydroxymethyl)prop-2-enoate is C=CC(=O)OCCOc1ccc(OC(=O)/C=C/c2ccc(OCCCCOC(=O)C(=C)CO)cc2)cc1.
What is the InChIKey of 4-[4-[(E)-3-oxo-3-[4-(2-prop-2-enoyloxyethoxy)phenoxy]prop-1-enyl]phenoxy]butyl 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is DSYYBZXRWDZAQD-OVCLIPMQSA-N. The full InChI is InChI=1S/C28H30O9/c1-3-26(30)35-19-18-34-24-11-13-25(14-12-24)37-27(31)15-8-22-6-9-23(10-7-22)33-16-4-5-17-36-28(32)21(2)20-29/h3,6-15,29H,1-2,4-5,16-20H2/b15-8+.
What are the key properties of 4-[4-[(E)-3-oxo-3-[4-(2-prop-2-enoyloxyethoxy)phenoxy]prop-1-enyl]phenoxy]butyl 2-(hydroxymethyl)prop-2-enoate?
4-[4-[(E)-3-oxo-3-[4-(2-prop-2-enoyloxyethoxy)phenoxy]prop-1-enyl]phenoxy]butyl 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 510.54 g/mol, XLogP of 3.66, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-3-oxo-3-[4-(2-prop-2-enoyloxyethoxy)phenoxy]prop-1-enyl]phenoxy]butyl 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 147423607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).