1-phenylethyl 3-phenylprop-2-enoate;bis(3-phenylprop-2-enoic acid)

C35H32O6 — CID 174981518

IUPAC1-phenylethyl 3-phenylprop-2-enoate;bis(3-phenylprop-2-enoic acid)
SMILESCC(OC(=O)C=Cc1ccccc1)c1ccccc1.O=C(O)C=Cc1ccccc1.O=C(O)C=Cc1ccccc1
InChIInChI=1S/C17H16O2.2C9H8O2/c1-14(16-10-6-3-7-11-16)19-17(18)13-12-15-8-4-2-5-9-15;2*10-9(11)7-6-8-4-2-1-3-5-8/h2-14H,1H3;2*1-7H,(H,10,11)
InChIKeyMLHJHWQKMODUJI-UHFFFAOYSA-N
MW548.64 g/mol
LogP7.57
Rot. Bonds8

About 1-phenylethyl 3-phenylprop-2-enoate;bis(3-phenylprop-2-enoic acid)

1-phenylethyl 3-phenylprop-2-enoate;bis(3-phenylprop-2-enoic acid) (PubChem CID 174981518) has the molecular formula C35H32O6 and a molecular weight of 548.64 g/mol. Its IUPAC name is 1-phenylethyl 3-phenylprop-2-enoate;bis(3-phenylprop-2-enoic acid).

Molecular Properties

Compound Name1-phenylethyl 3-phenylprop-2-enoate;bis(3-phenylprop-2-enoic acid)
PubChem CID174981518
Molecular FormulaC35H32O6
Molecular Weight548.64 g/mol
Exact Mass548.22
IUPAC Name1-phenylethyl 3-phenylprop-2-enoate;bis(3-phenylprop-2-enoic acid)
SMILESCC(OC(=O)C=Cc1ccccc1)c1ccccc1.O=C(O)C=Cc1ccccc1.O=C(O)C=Cc1ccccc1
InChIInChI=1S/C17H16O2.2C9H8O2/c1-14(16-10-6-3-7-11-16)19-17(18)13-12-15-8-4-2-5-9-15;2*10-9(11)7-6-8-4-2-1-3-5-8/h2-14H,1H3;2*1-7H,(H,10,11)
InChIKeyMLHJHWQKMODUJI-UHFFFAOYSA-N
XLogP7.57
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.64
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methylbutan-2-yl (E)-3-phenylprop-2-enoate
CID 166681148
[(1S)-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 8663438
1-phenylethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 20980889
(Z)-3-phenylprop-2-enoic acid
CID 5372954
[(1R)-1-phenylethyl] 2-oxoacetate
CID 54399353
iron;2-methanidylpropane;(E)-3-phenylprop-2-enoic acid
CID 87966578
dimethyl (2R,3R)-2,3-bis[[(E)-3-phenylprop-2-enoyl]oxy]butanedioate
CID 10343064
1-phenylethyl (E)-3-[4-(propylsulfamoyl)phenyl]prop-2-enoate
CID 78873696
3-phenylprop-2-enoic acid;trimethylsilane
CID 175438890
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl 3-phenylprop-2-enoate;bis(3-phenylprop-2-enoic acid)?
The IUPAC name of 1-phenylethyl 3-phenylprop-2-enoate;bis(3-phenylprop-2-enoic acid) (CID 174981518) is 1-phenylethyl 3-phenylprop-2-enoate;bis(3-phenylprop-2-enoic acid).
What is the SMILES notation for 1-phenylethyl 3-phenylprop-2-enoate;bis(3-phenylprop-2-enoic acid)?
The canonical SMILES for 1-phenylethyl 3-phenylprop-2-enoate;bis(3-phenylprop-2-enoic acid) is CC(OC(=O)C=Cc1ccccc1)c1ccccc1.O=C(O)C=Cc1ccccc1.O=C(O)C=Cc1ccccc1.
What is the InChIKey of 1-phenylethyl 3-phenylprop-2-enoate;bis(3-phenylprop-2-enoic acid)?
The InChIKey is MLHJHWQKMODUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2.2C9H8O2/c1-14(16-10-6-3-7-11-16)19-17(18)13-12-15-8-4-2-5-9-15;2*10-9(11)7-6-8-4-2-1-3-5-8/h2-14H,1H3;2*1-7H,(H,10,11).
What are the key properties of 1-phenylethyl 3-phenylprop-2-enoate;bis(3-phenylprop-2-enoic acid)?
1-phenylethyl 3-phenylprop-2-enoate;bis(3-phenylprop-2-enoic acid) has a molecular weight of 548.64 g/mol, XLogP of 7.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 3-phenylprop-2-enoate;bis(3-phenylprop-2-enoic acid) is sourced from PubChem (CID 174981518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).