[1-[3-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate

C48H42O10 — CID 118100009

IUPAC[1-[3-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2cc(-c3c(OC(=O)c4ccc(OCCCCOC(=O)C=C)cc4)ccc4ccccc34)c3ccccc3c2)cc1
InChIInChI=1S/C48H42O10/c1-3-44(49)55-29-11-9-27-53-37-22-17-34(18-23-37)47(51)57-39-31-36-14-6-7-15-40(36)42(32-39)46-41-16-8-5-13-33(41)21-26-43(46)58-48(52)35-19-24-38(25-20-35)54-28-10-12-30-56-45(50)4-2/h3-8,13-26,31-32H,1-2,9-12,27-30H2
InChIKeyUXKXJBXPHMUVIV-UHFFFAOYSA-N
MW778.85 g/mol
LogP9.87
Rot. Bonds19

About [1-[3-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate

[1-[3-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate (PubChem CID 118100009) has the molecular formula C48H42O10 and a molecular weight of 778.85 g/mol. Its IUPAC name is [1-[3-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate.

Molecular Properties

Compound Name[1-[3-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate
PubChem CID118100009
Molecular FormulaC48H42O10
Molecular Weight778.85 g/mol
Exact Mass778.28
IUPAC Name[1-[3-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2cc(-c3c(OC(=O)c4ccc(OCCCCOC(=O)C=C)cc4)ccc4ccccc34)c3ccccc3c2)cc1
InChIInChI=1S/C48H42O10/c1-3-44(49)55-29-11-9-27-53-37-22-17-34(18-23-37)47(51)57-39-31-36-14-6-7-15-40(36)42(32-39)46-41-16-8-5-13-33(41)21-26-43(46)58-48(52)35-19-24-38(25-20-35)54-28-10-12-30-56-45(50)4-2/h3-8,13-26,31-32H,1-2,9-12,27-30H2
InChIKeyUXKXJBXPHMUVIV-UHFFFAOYSA-N
XLogP9.87
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.85
LogP ≤ 59.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[1-[3-[6-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxynaphthalene-2-carbonyl]oxynaphthalen-1-yl]naphthalen-2-yl] 6-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxynaphthalene-2-carboxylate
CID 118100011
[1-[2-[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxynaphthalene-2-carbonyl]oxynaphthalen-1-yl]naphthalen-2-yl] 6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxynaphthalene-2-carboxylate;[1-[2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-cyanobenzoate;[4-[1-[2-[4-[6-(4-prop-2-enoyloxybutoxy)naphthalene-2-carbonyl]oxybenzoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxycarbonylphenyl] 6-(4-prop-2-enoyloxybutoxy)naphthalene-2-carboxylate;[1-[2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-cyanobenzoate;[1-[2-[6-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxynaphthalene-2-carbonyl]oxynaphthalen-1-yl]naphthalen-2-yl] 6-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxynaphthalene-2-carboxylate;[1-[2-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-cyanobenzoate
CID 158211855
[3,4-bis[[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxy]phenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 23355747
[3-[(anthracen-9-ylmethylidenehydrazinylidene)methyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 123309807
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[3-fluoro-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 89154465
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate
CID 59181112
[3-hydroxy-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 89003490
[4-(4-prop-2-enoyloxybutoxy)phenyl] 3-methyl-4-[4-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxybenzoyl]oxybenzoate
CID 169077993
[3-formyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 134352407
[7-methyl-6-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxynaphthalen-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 122665042
[2,3-difluoro-4-[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxyphenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 158987086

Frequently Asked Questions

What is the IUPAC name of [1-[3-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
The IUPAC name of [1-[3-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate (CID 118100009) is [1-[3-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate.
What is the SMILES notation for [1-[3-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
The canonical SMILES for [1-[3-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate is C=CC(=O)OCCCCOc1ccc(C(=O)Oc2cc(-c3c(OC(=O)c4ccc(OCCCCOC(=O)C=C)cc4)ccc4ccccc34)c3ccccc3c2)cc1.
What is the InChIKey of [1-[3-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
The InChIKey is UXKXJBXPHMUVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42O10/c1-3-44(49)55-29-11-9-27-53-37-22-17-34(18-23-37)47(51)57-39-31-36-14-6-7-15-40(36)42(32-39)46-41-16-8-5-13-33(41)21-26-43(46)58-48(52)35-19-24-38(25-20-35)54-28-10-12-30-56-45(50)4-2/h3-8,13-26,31-32H,1-2,9-12,27-30H2.
What are the key properties of [1-[3-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
[1-[3-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate has a molecular weight of 778.85 g/mol, XLogP of 9.87, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate is sourced from PubChem (CID 118100009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).