[4-[(Z,2E)-2-prop-2-enylidenehex-3-enoyl]oxyphenyl] 4-methylbenzoate

C23H22O4 — CID 88972096

IUPAC[4-[(Z,2E)-2-prop-2-enylidenehex-3-enoyl]oxyphenyl] 4-methylbenzoate
SMILESC=C/C=C(\C=C/CC)C(=O)Oc1ccc(OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H22O4/c1-4-6-8-18(7-5-2)22(24)26-20-13-15-21(16-14-20)27-23(25)19-11-9-17(3)10-12-19/h5-16H,2,4H2,1,3H3/b8-6-,18-7+
InChIKeyGAMFHQOGLWEXSI-GGUTUHCVSA-N
MW362.43 g/mol
LogP5.20
Rot. Bonds7

About [4-[(Z,2E)-2-prop-2-enylidenehex-3-enoyl]oxyphenyl] 4-methylbenzoate

[4-[(Z,2E)-2-prop-2-enylidenehex-3-enoyl]oxyphenyl] 4-methylbenzoate (PubChem CID 88972096) has the molecular formula C23H22O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is [4-[(Z,2E)-2-prop-2-enylidenehex-3-enoyl]oxyphenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[(Z,2E)-2-prop-2-enylidenehex-3-enoyl]oxyphenyl] 4-methylbenzoate
PubChem CID88972096
Molecular FormulaC23H22O4
Molecular Weight362.43 g/mol
Exact Mass362.15
IUPAC Name[4-[(Z,2E)-2-prop-2-enylidenehex-3-enoyl]oxyphenyl] 4-methylbenzoate
SMILESC=C/C=C(\C=C/CC)C(=O)Oc1ccc(OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H22O4/c1-4-6-8-18(7-5-2)22(24)26-20-13-15-21(16-14-20)27-23(25)19-11-9-17(3)10-12-19/h5-16H,2,4H2,1,3H3/b8-6-,18-7+
InChIKeyGAMFHQOGLWEXSI-GGUTUHCVSA-N
XLogP5.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.43
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
(4-methoxyphenyl) (2E)-2-[(Z)-3-methoxyprop-1-enyl]penta-2,4-dienoate
CID 143163540
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
formaldehyde;(4-methylphenyl) benzoate
CID 143467602
ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 91606388
carbon dioxide;(4-methylphenyl) 4-prop-2-enoxybenzoate
CID 123884420
[4-[2-[4-(4-methylbenzoyl)oxyphenyl]ethynyl]phenyl] 4-methylbenzoate
CID 170244704
[4-(4-methylphenyl)phenyl] 4-[2-(4-methylphenyl)-2-oxoacetyl]benzoate
CID 162123993
(4-methylphenyl) 4-butoxybenzoate
CID 23011518
(4-methylphenyl) 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate
CID 59193574
ethane;[4-[(4-methylphenoxy)methoxy]phenyl] 4-methylbenzoate
CID 90859529

Frequently Asked Questions

What is the IUPAC name of [4-[(Z,2E)-2-prop-2-enylidenehex-3-enoyl]oxyphenyl] 4-methylbenzoate?
The IUPAC name of [4-[(Z,2E)-2-prop-2-enylidenehex-3-enoyl]oxyphenyl] 4-methylbenzoate (CID 88972096) is [4-[(Z,2E)-2-prop-2-enylidenehex-3-enoyl]oxyphenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[(Z,2E)-2-prop-2-enylidenehex-3-enoyl]oxyphenyl] 4-methylbenzoate?
The canonical SMILES for [4-[(Z,2E)-2-prop-2-enylidenehex-3-enoyl]oxyphenyl] 4-methylbenzoate is C=C/C=C(\C=C/CC)C(=O)Oc1ccc(OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [4-[(Z,2E)-2-prop-2-enylidenehex-3-enoyl]oxyphenyl] 4-methylbenzoate?
The InChIKey is GAMFHQOGLWEXSI-GGUTUHCVSA-N. The full InChI is InChI=1S/C23H22O4/c1-4-6-8-18(7-5-2)22(24)26-20-13-15-21(16-14-20)27-23(25)19-11-9-17(3)10-12-19/h5-16H,2,4H2,1,3H3/b8-6-,18-7+.
What are the key properties of [4-[(Z,2E)-2-prop-2-enylidenehex-3-enoyl]oxyphenyl] 4-methylbenzoate?
[4-[(Z,2E)-2-prop-2-enylidenehex-3-enoyl]oxyphenyl] 4-methylbenzoate has a molecular weight of 362.43 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z,2E)-2-prop-2-enylidenehex-3-enoyl]oxyphenyl] 4-methylbenzoate is sourced from PubChem (CID 88972096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).