[6-[(E)-3-[4-(hydroxymethyl)phenyl]-3-oxoprop-1-enyl]-1-[6-[(E)-3-[4-(hydroxymethyl)phenyl]-3-oxoprop-1-enyl]-2-(4-methoxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-methoxybenzoate

C56H42O10 — CID 160960230

IUPAC[6-[(E)-3-[4-(hydroxymethyl)phenyl]-3-oxoprop-1-enyl]-1-[6-[(E)-3-[4-(hydroxymethyl)phenyl]-3-oxoprop-1-enyl]-2-(4-methoxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc3cc(/C=C/C(=O)c4ccc(CO)cc4)ccc3c2-c2c(OC(=O)c3ccc(OC)cc3)ccc3cc(/C=C/C(=O)c4ccc(CO)cc4)ccc23)cc1
InChIInChI=1S/C56H42O10/c1-63-45-21-15-41(16-22-45)55(61)65-51-29-19-43-31-35(9-27-49(59)39-11-3-37(33-57)4-12-39)7-25-47(43)53(51)54-48-26-8-36(10-28-50(60)40-13-5-38(34-58)6-14-40)32-44(48)20-30-52(54)66-56(62)42-17-23-46(64-2)24-18-42/h3-32,57-58H,33-34H2,1-2H3/b27-9+,28-10+
InChIKeyQGOUFCBTNGOBFJ-YEBYOEETSA-N
MW874.94 g/mol
LogP10.89
Rot. Bonds15

About [6-[(E)-3-[4-(hydroxymethyl)phenyl]-3-oxoprop-1-enyl]-1-[6-[(E)-3-[4-(hydroxymethyl)phenyl]-3-oxoprop-1-enyl]-2-(4-methoxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-methoxybenzoate

[6-[(E)-3-[4-(hydroxymethyl)phenyl]-3-oxoprop-1-enyl]-1-[6-[(E)-3-[4-(hydroxymethyl)phenyl]-3-oxoprop-1-enyl]-2-(4-methoxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-methoxybenzoate (PubChem CID 160960230) has the molecular formula C56H42O10 and a molecular weight of 874.94 g/mol. Its IUPAC name is [6-[(E)-3-[4-(hydroxymethyl)phenyl]-3-oxoprop-1-enyl]-1-[6-[(E)-3-[4-(hydroxymethyl)phenyl]-3-oxoprop-1-enyl]-2-(4-methoxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[6-[(E)-3-[4-(hydroxymethyl)phenyl]-3-oxoprop-1-enyl]-1-[6-[(E)-3-[4-(hydroxymethyl)phenyl]-3-oxoprop-1-enyl]-2-(4-methoxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-methoxybenzoate
PubChem CID160960230
Molecular FormulaC56H42O10
Molecular Weight874.94 g/mol
Exact Mass874.28
IUPAC Name[6-[(E)-3-[4-(hydroxymethyl)phenyl]-3-oxoprop-1-enyl]-1-[6-[(E)-3-[4-(hydroxymethyl)phenyl]-3-oxoprop-1-enyl]-2-(4-methoxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc3cc(/C=C/C(=O)c4ccc(CO)cc4)ccc3c2-c2c(OC(=O)c3ccc(OC)cc3)ccc3cc(/C=C/C(=O)c4ccc(CO)cc4)ccc23)cc1
InChIInChI=1S/C56H42O10/c1-63-45-21-15-41(16-22-45)55(61)65-51-29-19-43-31-35(9-27-49(59)39-11-3-37(33-57)4-12-39)7-25-47(43)53(51)54-48-26-8-36(10-28-50(60)40-13-5-38(34-58)6-14-40)32-44(48)20-30-52(54)66-56(62)42-17-23-46(64-2)24-18-42/h3-32,57-58H,33-34H2,1-2H3/b27-9+,28-10+
InChIKeyQGOUFCBTNGOBFJ-YEBYOEETSA-N
XLogP10.89
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.94
LogP ≤ 510.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [6-[(E)-3-[4-(hydroxymethyl)phenyl]-3-oxoprop-1-enyl]-1-[6-[(E)-3-[4-(hydroxymethyl)phenyl]-3-oxoprop-1-enyl]-2-(4-methoxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-methoxybenzoate with MolForge

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Related Compounds

[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6267532
(E)-3-(6-methoxynaphthalen-2-yl)-1-(4-methylphenyl)prop-2-en-1-one
CID 7946120
[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-methoxybenzoate
CID 6267354
[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2,6-dimethoxybenzoate
CID 6124819
[4-[3-(3-methoxyphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate
CID 3494985
methyl 4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 2844299
[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-(6-methoxynaphthalen-2-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4815904
[4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate
CID 3529372
[3-(3-oxo-3-phenylprop-1-enyl)phenyl] 4-methoxybenzoate
CID 5088437
[3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate
CID 5089620

Frequently Asked Questions

What is the IUPAC name of [6-[(E)-3-[4-(hydroxymethyl)phenyl]-3-oxoprop-1-enyl]-1-[6-[(E)-3-[4-(hydroxymethyl)phenyl]-3-oxoprop-1-enyl]-2-(4-methoxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-methoxybenzoate?
The IUPAC name of [6-[(E)-3-[4-(hydroxymethyl)phenyl]-3-oxoprop-1-enyl]-1-[6-[(E)-3-[4-(hydroxymethyl)phenyl]-3-oxoprop-1-enyl]-2-(4-methoxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-methoxybenzoate (CID 160960230) is [6-[(E)-3-[4-(hydroxymethyl)phenyl]-3-oxoprop-1-enyl]-1-[6-[(E)-3-[4-(hydroxymethyl)phenyl]-3-oxoprop-1-enyl]-2-(4-methoxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-methoxybenzoate.
What is the SMILES notation for [6-[(E)-3-[4-(hydroxymethyl)phenyl]-3-oxoprop-1-enyl]-1-[6-[(E)-3-[4-(hydroxymethyl)phenyl]-3-oxoprop-1-enyl]-2-(4-methoxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-methoxybenzoate?
The canonical SMILES for [6-[(E)-3-[4-(hydroxymethyl)phenyl]-3-oxoprop-1-enyl]-1-[6-[(E)-3-[4-(hydroxymethyl)phenyl]-3-oxoprop-1-enyl]-2-(4-methoxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc3cc(/C=C/C(=O)c4ccc(CO)cc4)ccc3c2-c2c(OC(=O)c3ccc(OC)cc3)ccc3cc(/C=C/C(=O)c4ccc(CO)cc4)ccc23)cc1.
What is the InChIKey of [6-[(E)-3-[4-(hydroxymethyl)phenyl]-3-oxoprop-1-enyl]-1-[6-[(E)-3-[4-(hydroxymethyl)phenyl]-3-oxoprop-1-enyl]-2-(4-methoxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-methoxybenzoate?
The InChIKey is QGOUFCBTNGOBFJ-YEBYOEETSA-N. The full InChI is InChI=1S/C56H42O10/c1-63-45-21-15-41(16-22-45)55(61)65-51-29-19-43-31-35(9-27-49(59)39-11-3-37(33-57)4-12-39)7-25-47(43)53(51)54-48-26-8-36(10-28-50(60)40-13-5-38(34-58)6-14-40)32-44(48)20-30-52(54)66-56(62)42-17-23-46(64-2)24-18-42/h3-32,57-58H,33-34H2,1-2H3/b27-9+,28-10+.
What are the key properties of [6-[(E)-3-[4-(hydroxymethyl)phenyl]-3-oxoprop-1-enyl]-1-[6-[(E)-3-[4-(hydroxymethyl)phenyl]-3-oxoprop-1-enyl]-2-(4-methoxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-methoxybenzoate?
[6-[(E)-3-[4-(hydroxymethyl)phenyl]-3-oxoprop-1-enyl]-1-[6-[(E)-3-[4-(hydroxymethyl)phenyl]-3-oxoprop-1-enyl]-2-(4-methoxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-methoxybenzoate has a molecular weight of 874.94 g/mol, XLogP of 10.89, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(E)-3-[4-(hydroxymethyl)phenyl]-3-oxoprop-1-enyl]-1-[6-[(E)-3-[4-(hydroxymethyl)phenyl]-3-oxoprop-1-enyl]-2-(4-methoxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-methoxybenzoate is sourced from PubChem (CID 160960230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).