[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

C31H32O6 — CID 101360108

IUPAC[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(-c2ccc(OC(=O)/C=C/c3ccc(OC)cc3)cc2)cc1
InChIInChI=1S/C31H32O6/c1-3-30(32)36-23-7-5-4-6-22-35-28-17-11-25(12-18-28)26-13-19-29(20-14-26)37-31(33)21-10-24-8-15-27(34-2)16-9-24/h3,8-21H,1,4-7,22-23H2,2H3/b21-10+
InChIKeyQHACJUVRLFOISS-UFFVCSGVSA-N
MW500.59 g/mol
LogP6.65
Rot. Bonds14

About [4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 101360108) has the molecular formula C31H32O6 and a molecular weight of 500.59 g/mol. Its IUPAC name is [4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID101360108
Molecular FormulaC31H32O6
Molecular Weight500.59 g/mol
Exact Mass500.22
IUPAC Name[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(-c2ccc(OC(=O)/C=C/c3ccc(OC)cc3)cc2)cc1
InChIInChI=1S/C31H32O6/c1-3-30(32)36-23-7-5-4-6-22-35-28-17-11-25(12-18-28)26-13-19-29(20-14-26)37-31(33)21-10-24-8-15-27(34-2)16-9-24/h3,8-21H,1,4-7,22-23H2,2H3/b21-10+
InChIKeyQHACJUVRLFOISS-UFFVCSGVSA-N
XLogP6.65
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.59
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl]sulfonylphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 59816708
[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-[3,4-bis(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate
CID 59734899
6-[4-[4-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybutoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 170647391
6-[4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 100959401
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59668546
4-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenoxy]butyl (E)-3-phenylprop-2-enoate
CID 102145573
undec-10-enyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 100917126
3-[4-(12-prop-2-enoyloxydodecoxy)phenyl]prop-2-enoic acid
CID 67554557
[4-[[(3S,3aR,6R,6aR)-3-[3-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl]prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate
CID 91190279
(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
(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid
CID 11208514

Frequently Asked Questions

What is the IUPAC name of [4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 101360108) is [4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is C=CC(=O)OCCCCCCOc1ccc(-c2ccc(OC(=O)/C=C/c3ccc(OC)cc3)cc2)cc1.
What is the InChIKey of [4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is QHACJUVRLFOISS-UFFVCSGVSA-N. The full InChI is InChI=1S/C31H32O6/c1-3-30(32)36-23-7-5-4-6-22-35-28-17-11-25(12-18-28)26-13-19-29(20-14-26)37-31(33)21-10-24-8-15-27(34-2)16-9-24/h3,8-21H,1,4-7,22-23H2,2H3/b21-10+.
What are the key properties of [4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 500.59 g/mol, XLogP of 6.65, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 101360108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).