ethyl 4-[(Z)-1-phenylhept-1-en-2-yl]benzoate

C22H26O2 — CID 23658634

IUPACethyl 4-[(Z)-1-phenylhept-1-en-2-yl]benzoate
SMILESCCCCC/C(=C/c1ccccc1)c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C22H26O2/c1-3-5-7-12-21(17-18-10-8-6-9-11-18)19-13-15-20(16-14-19)22(23)24-4-2/h6,8-11,13-17H,3-5,7,12H2,1-2H3/b21-17-
InChIKeyDPLAAPPGZBEJQM-FXBPSFAMSA-N
MW322.45 g/mol
LogP5.98
Rot. Bonds8

About ethyl 4-[(Z)-1-phenylhept-1-en-2-yl]benzoate

ethyl 4-[(Z)-1-phenylhept-1-en-2-yl]benzoate (PubChem CID 23658634) has the molecular formula C22H26O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is ethyl 4-[(Z)-1-phenylhept-1-en-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(Z)-1-phenylhept-1-en-2-yl]benzoate
PubChem CID23658634
Molecular FormulaC22H26O2
Molecular Weight322.45 g/mol
Exact Mass322.19
IUPAC Nameethyl 4-[(Z)-1-phenylhept-1-en-2-yl]benzoate
SMILESCCCCC/C(=C/c1ccccc1)c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C22H26O2/c1-3-5-7-12-21(17-18-10-8-6-9-11-18)19-13-15-20(16-14-19)22(23)24-4-2/h6,8-11,13-17H,3-5,7,12H2,1-2H3/b21-17-
InChIKeyDPLAAPPGZBEJQM-FXBPSFAMSA-N
XLogP5.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.45
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-fluoro-4-[(E)-1-phenylhex-1-en-2-yl]benzene
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ethyl 3-[(Z)-1-ethoxy-1-oxonon-2-en-3-yl]benzoate
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1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(Z)-1-phenylhept-1-en-2-yl]benzoate?
The IUPAC name of ethyl 4-[(Z)-1-phenylhept-1-en-2-yl]benzoate (CID 23658634) is ethyl 4-[(Z)-1-phenylhept-1-en-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[(Z)-1-phenylhept-1-en-2-yl]benzoate?
The canonical SMILES for ethyl 4-[(Z)-1-phenylhept-1-en-2-yl]benzoate is CCCCC/C(=C/c1ccccc1)c1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[(Z)-1-phenylhept-1-en-2-yl]benzoate?
The InChIKey is DPLAAPPGZBEJQM-FXBPSFAMSA-N. The full InChI is InChI=1S/C22H26O2/c1-3-5-7-12-21(17-18-10-8-6-9-11-18)19-13-15-20(16-14-19)22(23)24-4-2/h6,8-11,13-17H,3-5,7,12H2,1-2H3/b21-17-.
What are the key properties of ethyl 4-[(Z)-1-phenylhept-1-en-2-yl]benzoate?
ethyl 4-[(Z)-1-phenylhept-1-en-2-yl]benzoate has a molecular weight of 322.45 g/mol, XLogP of 5.98, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(Z)-1-phenylhept-1-en-2-yl]benzoate is sourced from PubChem (CID 23658634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).