[3-[(E)-2-[1-[2-[(E)-2-[3-(4-methoxybenzoyl)oxyphenyl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]ethenyl]phenyl] 4-methoxybenzoate

C52H38O6 — CID 162498616

IUPAC[3-[(E)-2-[1-[2-[(E)-2-[3-(4-methoxybenzoyl)oxyphenyl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]ethenyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2cccc(/C=C/c3ccc4ccccc4c3-c3c(/C=C/c4cccc(OC(=O)c5ccc(OC)cc5)c4)ccc4ccccc34)c2)cc1
InChIInChI=1S/C52H38O6/c1-55-43-29-25-41(26-30-43)51(53)57-45-13-7-9-35(33-45)17-19-39-23-21-37-11-3-5-15-47(37)49(39)50-40(24-22-38-12-4-6-16-48(38)50)20-18-36-10-8-14-46(34-36)58-52(54)42-27-31-44(56-2)32-28-42/h3-34H,1-2H3/b19-17+,20-18+
InChIKeySYGMFCMIECDROZ-XPWSMXQVSA-N
MW758.87 g/mol
LogP12.46
Rot. Bonds11

About [3-[(E)-2-[1-[2-[(E)-2-[3-(4-methoxybenzoyl)oxyphenyl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]ethenyl]phenyl] 4-methoxybenzoate

[3-[(E)-2-[1-[2-[(E)-2-[3-(4-methoxybenzoyl)oxyphenyl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]ethenyl]phenyl] 4-methoxybenzoate (PubChem CID 162498616) has the molecular formula C52H38O6 and a molecular weight of 758.87 g/mol. Its IUPAC name is [3-[(E)-2-[1-[2-[(E)-2-[3-(4-methoxybenzoyl)oxyphenyl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]ethenyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[3-[(E)-2-[1-[2-[(E)-2-[3-(4-methoxybenzoyl)oxyphenyl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]ethenyl]phenyl] 4-methoxybenzoate
PubChem CID162498616
Molecular FormulaC52H38O6
Molecular Weight758.87 g/mol
Exact Mass758.27
IUPAC Name[3-[(E)-2-[1-[2-[(E)-2-[3-(4-methoxybenzoyl)oxyphenyl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]ethenyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2cccc(/C=C/c3ccc4ccccc4c3-c3c(/C=C/c4cccc(OC(=O)c5ccc(OC)cc5)c4)ccc4ccccc34)c2)cc1
InChIInChI=1S/C52H38O6/c1-55-43-29-25-41(26-30-43)51(53)57-45-13-7-9-35(33-45)17-19-39-23-21-37-11-3-5-15-47(37)49(39)50-40(24-22-38-12-4-6-16-48(38)50)20-18-36-10-8-14-46(34-36)58-52(54)42-27-31-44(56-2)32-28-42/h3-34H,1-2H3/b19-17+,20-18+
InChIKeySYGMFCMIECDROZ-XPWSMXQVSA-N
XLogP12.46
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.87
LogP ≤ 512.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-3-[1-[2-[(E)-3-[4-(4-methoxybenzoyl)oxyphenyl]-3-oxoprop-1-enyl]naphthalen-1-yl]naphthalen-2-yl]prop-2-enoyl]phenyl] 4-methoxybenzoate
CID 156561816
[4-[(Z)-3-[1-[2-[(Z)-3-[4-(4-methoxybenzoyl)oxyphenyl]-3-oxoprop-1-enyl]naphthalen-1-yl]naphthalen-2-yl]prop-2-enoyl]phenyl] 4-methoxybenzoate
CID 164766803
[3-(3-oxo-3-phenylprop-1-enyl)phenyl] 4-methoxybenzoate
CID 5088437
naphthalen-2-yl 4-methoxybenzoate
CID 532400
[3-[(Z)-2-[16-[(Z)-2-(3-benzoyloxyphenyl)ethenyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]ethenyl]phenyl] benzoate
CID 162498685
[4-[(E)-2-[1-[2-[(E)-2-[4-[4-(2-methylprop-2-enoylamino)benzoyl]oxyphenyl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]ethenyl]phenyl] 4-(2-methylprop-2-enoylamino)benzoate
CID 166890086
[4-[3-(3-methoxyphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate
CID 3494985
[3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 6267234
[3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate
CID 3509938
1-[(Z)-2-(3-methoxyphenyl)ethenyl]naphthalene-2-carbaldehyde
CID 165389450
(6-acetylnaphthalen-2-yl) 4-methoxybenzoate
CID 59109365
bis(3-methoxyphenyl) benzene-1,4-dicarboxylate
CID 91738938

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-2-[1-[2-[(E)-2-[3-(4-methoxybenzoyl)oxyphenyl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]ethenyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [3-[(E)-2-[1-[2-[(E)-2-[3-(4-methoxybenzoyl)oxyphenyl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]ethenyl]phenyl] 4-methoxybenzoate (CID 162498616) is [3-[(E)-2-[1-[2-[(E)-2-[3-(4-methoxybenzoyl)oxyphenyl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]ethenyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [3-[(E)-2-[1-[2-[(E)-2-[3-(4-methoxybenzoyl)oxyphenyl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]ethenyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [3-[(E)-2-[1-[2-[(E)-2-[3-(4-methoxybenzoyl)oxyphenyl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]ethenyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2cccc(/C=C/c3ccc4ccccc4c3-c3c(/C=C/c4cccc(OC(=O)c5ccc(OC)cc5)c4)ccc4ccccc34)c2)cc1.
What is the InChIKey of [3-[(E)-2-[1-[2-[(E)-2-[3-(4-methoxybenzoyl)oxyphenyl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]ethenyl]phenyl] 4-methoxybenzoate?
The InChIKey is SYGMFCMIECDROZ-XPWSMXQVSA-N. The full InChI is InChI=1S/C52H38O6/c1-55-43-29-25-41(26-30-43)51(53)57-45-13-7-9-35(33-45)17-19-39-23-21-37-11-3-5-15-47(37)49(39)50-40(24-22-38-12-4-6-16-48(38)50)20-18-36-10-8-14-46(34-36)58-52(54)42-27-31-44(56-2)32-28-42/h3-34H,1-2H3/b19-17+,20-18+.
What are the key properties of [3-[(E)-2-[1-[2-[(E)-2-[3-(4-methoxybenzoyl)oxyphenyl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]ethenyl]phenyl] 4-methoxybenzoate?
[3-[(E)-2-[1-[2-[(E)-2-[3-(4-methoxybenzoyl)oxyphenyl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]ethenyl]phenyl] 4-methoxybenzoate has a molecular weight of 758.87 g/mol, XLogP of 12.46, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-2-[1-[2-[(E)-2-[3-(4-methoxybenzoyl)oxyphenyl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]ethenyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 162498616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).