[4-[(E)-3-[1-[2-[(E)-3-(4-benzoyloxyphenyl)prop-2-enoyl]oxy-3-phenylnaphthalen-1-yl]-3-phenylnaphthalen-2-yl]oxy-3-oxoprop-1-enyl]phenyl] benzoate

C64H42O8 — CID 146437741

IUPAC[4-[(E)-3-[1-[2-[(E)-3-(4-benzoyloxyphenyl)prop-2-enoyl]oxy-3-phenylnaphthalen-1-yl]-3-phenylnaphthalen-2-yl]oxy-3-oxoprop-1-enyl]phenyl] benzoate
SMILESO=C(/C=C/c1ccc(OC(=O)c2ccccc2)cc1)Oc1c(-c2ccccc2)cc2ccccc2c1-c1c(OC(=O)/C=C/c2ccc(OC(=O)c3ccccc3)cc2)c(-c2ccccc2)cc2ccccc12
InChIInChI=1S/C64H42O8/c65-57(39-33-43-29-35-51(36-30-43)69-63(67)47-21-9-3-10-22-47)71-61-55(45-17-5-1-6-18-45)41-49-25-13-15-27-53(49)59(61)60-54-28-16-14-26-50(54)42-56(46-19-7-2-8-20-46)62(60)72-58(66)40-34-44-31-37-52(38-32-44)70-64(68)48-23-11-4-12-24-48/h1-42H/b39-33+,40-34+
InChIKeyGBMQWPIXOTUVED-CFTRLRGZSA-N
MW939.03 g/mol
LogP14.67
Rot. Bonds13

About [4-[(E)-3-[1-[2-[(E)-3-(4-benzoyloxyphenyl)prop-2-enoyl]oxy-3-phenylnaphthalen-1-yl]-3-phenylnaphthalen-2-yl]oxy-3-oxoprop-1-enyl]phenyl] benzoate

[4-[(E)-3-[1-[2-[(E)-3-(4-benzoyloxyphenyl)prop-2-enoyl]oxy-3-phenylnaphthalen-1-yl]-3-phenylnaphthalen-2-yl]oxy-3-oxoprop-1-enyl]phenyl] benzoate (PubChem CID 146437741) has the molecular formula C64H42O8 and a molecular weight of 939.03 g/mol. Its IUPAC name is [4-[(E)-3-[1-[2-[(E)-3-(4-benzoyloxyphenyl)prop-2-enoyl]oxy-3-phenylnaphthalen-1-yl]-3-phenylnaphthalen-2-yl]oxy-3-oxoprop-1-enyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[(E)-3-[1-[2-[(E)-3-(4-benzoyloxyphenyl)prop-2-enoyl]oxy-3-phenylnaphthalen-1-yl]-3-phenylnaphthalen-2-yl]oxy-3-oxoprop-1-enyl]phenyl] benzoate
PubChem CID146437741
Molecular FormulaC64H42O8
Molecular Weight939.03 g/mol
Exact Mass938.29
IUPAC Name[4-[(E)-3-[1-[2-[(E)-3-(4-benzoyloxyphenyl)prop-2-enoyl]oxy-3-phenylnaphthalen-1-yl]-3-phenylnaphthalen-2-yl]oxy-3-oxoprop-1-enyl]phenyl] benzoate
SMILESO=C(/C=C/c1ccc(OC(=O)c2ccccc2)cc1)Oc1c(-c2ccccc2)cc2ccccc2c1-c1c(OC(=O)/C=C/c2ccc(OC(=O)c3ccccc3)cc2)c(-c2ccccc2)cc2ccccc12
InChIInChI=1S/C64H42O8/c65-57(39-33-43-29-35-51(36-30-43)69-63(67)47-21-9-3-10-22-47)71-61-55(45-17-5-1-6-18-45)41-49-25-13-15-27-53(49)59(61)60-54-28-16-14-26-50(54)42-56(46-19-7-2-8-20-46)62(60)72-58(66)40-34-44-31-37-52(38-32-44)70-64(68)48-23-11-4-12-24-48/h1-42H/b39-33+,40-34+
InChIKeyGBMQWPIXOTUVED-CFTRLRGZSA-N
XLogP14.67
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.03
LogP ≤ 514.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[(E)-3-[1-[2-[(E)-3-(4-benzoyloxyphenyl)prop-2-enoyl]oxy-3-phenylnaphthalen-1-yl]-3-phenylnaphthalen-2-yl]oxy-3-oxoprop-1-enyl]phenyl] benzoate with MolForge

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Related Compounds

[4-[(E)-3-[1-[2-[(E)-3-(4-benzoyloxyphenyl)prop-2-enoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxy-3-oxoprop-1-enyl]phenyl] benzoate
CID 146437675
[4-[(1E,6E)-7-(4-benzoyloxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] benzoate
CID 45276598
phenyl 3-[4-(3-oxo-3-phenoxyprop-1-enyl)phenyl]prop-2-enoate
CID 86184537
[4-[2-[3,5,6-tris[2-(4-benzoyloxyphenyl)ethenyl]pyrazin-2-yl]ethenyl]phenyl] benzoate
CID 54020846
(4-phenylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate
CID 6275541
(4-benzoylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 43910920
[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] (Z)-3-(4-methoxyphenyl)prop-2-enoate
CID 51521387
naphthalen-2-yl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 886279
[3,5-bis[[(E)-3-phenylprop-2-enoyl]oxy]phenyl] (E)-3-phenylprop-2-enoate
CID 59860900
[4-[(E)-3-oxobut-1-enyl]phenyl] (Z)-3-phenylprop-2-enoate
CID 92529146
1-[3-(4-phenylphenyl)prop-2-enoyloxy]naphthalene-2-carboxylic acid
CID 91186928
(4-hydroxynaphthalen-2-yl) (E)-3-(4-methylphenyl)prop-2-enoate
CID 15890234

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[1-[2-[(E)-3-(4-benzoyloxyphenyl)prop-2-enoyl]oxy-3-phenylnaphthalen-1-yl]-3-phenylnaphthalen-2-yl]oxy-3-oxoprop-1-enyl]phenyl] benzoate?
The IUPAC name of [4-[(E)-3-[1-[2-[(E)-3-(4-benzoyloxyphenyl)prop-2-enoyl]oxy-3-phenylnaphthalen-1-yl]-3-phenylnaphthalen-2-yl]oxy-3-oxoprop-1-enyl]phenyl] benzoate (CID 146437741) is [4-[(E)-3-[1-[2-[(E)-3-(4-benzoyloxyphenyl)prop-2-enoyl]oxy-3-phenylnaphthalen-1-yl]-3-phenylnaphthalen-2-yl]oxy-3-oxoprop-1-enyl]phenyl] benzoate.
What is the SMILES notation for [4-[(E)-3-[1-[2-[(E)-3-(4-benzoyloxyphenyl)prop-2-enoyl]oxy-3-phenylnaphthalen-1-yl]-3-phenylnaphthalen-2-yl]oxy-3-oxoprop-1-enyl]phenyl] benzoate?
The canonical SMILES for [4-[(E)-3-[1-[2-[(E)-3-(4-benzoyloxyphenyl)prop-2-enoyl]oxy-3-phenylnaphthalen-1-yl]-3-phenylnaphthalen-2-yl]oxy-3-oxoprop-1-enyl]phenyl] benzoate is O=C(/C=C/c1ccc(OC(=O)c2ccccc2)cc1)Oc1c(-c2ccccc2)cc2ccccc2c1-c1c(OC(=O)/C=C/c2ccc(OC(=O)c3ccccc3)cc2)c(-c2ccccc2)cc2ccccc12.
What is the InChIKey of [4-[(E)-3-[1-[2-[(E)-3-(4-benzoyloxyphenyl)prop-2-enoyl]oxy-3-phenylnaphthalen-1-yl]-3-phenylnaphthalen-2-yl]oxy-3-oxoprop-1-enyl]phenyl] benzoate?
The InChIKey is GBMQWPIXOTUVED-CFTRLRGZSA-N. The full InChI is InChI=1S/C64H42O8/c65-57(39-33-43-29-35-51(36-30-43)69-63(67)47-21-9-3-10-22-47)71-61-55(45-17-5-1-6-18-45)41-49-25-13-15-27-53(49)59(61)60-54-28-16-14-26-50(54)42-56(46-19-7-2-8-20-46)62(60)72-58(66)40-34-44-31-37-52(38-32-44)70-64(68)48-23-11-4-12-24-48/h1-42H/b39-33+,40-34+.
What are the key properties of [4-[(E)-3-[1-[2-[(E)-3-(4-benzoyloxyphenyl)prop-2-enoyl]oxy-3-phenylnaphthalen-1-yl]-3-phenylnaphthalen-2-yl]oxy-3-oxoprop-1-enyl]phenyl] benzoate?
[4-[(E)-3-[1-[2-[(E)-3-(4-benzoyloxyphenyl)prop-2-enoyl]oxy-3-phenylnaphthalen-1-yl]-3-phenylnaphthalen-2-yl]oxy-3-oxoprop-1-enyl]phenyl] benzoate has a molecular weight of 939.03 g/mol, XLogP of 14.67, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-[1-[2-[(E)-3-(4-benzoyloxyphenyl)prop-2-enoyl]oxy-3-phenylnaphthalen-1-yl]-3-phenylnaphthalen-2-yl]oxy-3-oxoprop-1-enyl]phenyl] benzoate is sourced from PubChem (CID 146437741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).