[(E)-3-phenylprop-2-enyl] 4-phenyloxane-4-carboxylate

C21H22O3 — CID 56808985

IUPAC[(E)-3-phenylprop-2-enyl] 4-phenyloxane-4-carboxylate
SMILESO=C(OC/C=C/c1ccccc1)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C21H22O3/c22-20(24-15-7-10-18-8-3-1-4-9-18)21(13-16-23-17-14-21)19-11-5-2-6-12-19/h1-12H,13-17H2/b10-7+
InChIKeyHCOPLQGEUICFLL-JXMROGBWSA-N
MW322.40 g/mol
LogP3.99
Rot. Bonds5

About [(E)-3-phenylprop-2-enyl] 4-phenyloxane-4-carboxylate

[(E)-3-phenylprop-2-enyl] 4-phenyloxane-4-carboxylate (PubChem CID 56808985) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is [(E)-3-phenylprop-2-enyl] 4-phenyloxane-4-carboxylate.

Molecular Properties

Compound Name[(E)-3-phenylprop-2-enyl] 4-phenyloxane-4-carboxylate
PubChem CID56808985
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Name[(E)-3-phenylprop-2-enyl] 4-phenyloxane-4-carboxylate
SMILESO=C(OC/C=C/c1ccccc1)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C21H22O3/c22-20(24-15-7-10-18-8-3-1-4-9-18)21(13-16-23-17-14-21)19-11-5-2-6-12-19/h1-12H,13-17H2/b10-7+
InChIKeyHCOPLQGEUICFLL-JXMROGBWSA-N
XLogP3.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(E)-3-phenylprop-2-enyl] 1-acetyl-4-phenylpiperidine-4-carboxylate
CID 42976592
bis[(E)-3-phenylprop-2-enyl] (Z)-but-2-enedioate
CID 70543374
3-phenylprop-2-enyl 2-(chloromethyl)prop-2-enoate
CID 57238060
methane;[(E)-3-phenylprop-2-enyl] acetate
CID 161124319
methane;3-phenylprop-2-enyl acetate
CID 161251880
2-phenyl-1-(4-phenyloxan-4-yl)ethanone
CID 63082189
[(E)-3-phenylprop-2-enyl] prop-2-enyl carbonate
CID 13272699
ethyl 4-(4-isocyanophenyl)oxane-4-carboxylate
CID 58538802
[4-(3-chlorophenyl)oxan-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 60564252
[4-(3-fluorophenyl)oxan-4-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 76870125
3-phenylprop-2-enyl 2,2,2-trichloroacetate
CID 73178101
(2-amino-2-oxoethyl) 4-(4-chlorophenyl)oxane-4-carboxylate
CID 47396822

Frequently Asked Questions

What is the IUPAC name of [(E)-3-phenylprop-2-enyl] 4-phenyloxane-4-carboxylate?
The IUPAC name of [(E)-3-phenylprop-2-enyl] 4-phenyloxane-4-carboxylate (CID 56808985) is [(E)-3-phenylprop-2-enyl] 4-phenyloxane-4-carboxylate.
What is the SMILES notation for [(E)-3-phenylprop-2-enyl] 4-phenyloxane-4-carboxylate?
The canonical SMILES for [(E)-3-phenylprop-2-enyl] 4-phenyloxane-4-carboxylate is O=C(OC/C=C/c1ccccc1)C1(c2ccccc2)CCOCC1.
What is the InChIKey of [(E)-3-phenylprop-2-enyl] 4-phenyloxane-4-carboxylate?
The InChIKey is HCOPLQGEUICFLL-JXMROGBWSA-N. The full InChI is InChI=1S/C21H22O3/c22-20(24-15-7-10-18-8-3-1-4-9-18)21(13-16-23-17-14-21)19-11-5-2-6-12-19/h1-12H,13-17H2/b10-7+.
What are the key properties of [(E)-3-phenylprop-2-enyl] 4-phenyloxane-4-carboxylate?
[(E)-3-phenylprop-2-enyl] 4-phenyloxane-4-carboxylate has a molecular weight of 322.40 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-phenylprop-2-enyl] 4-phenyloxane-4-carboxylate is sourced from PubChem (CID 56808985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).