[4-[2-[1-[2-[2-oxo-2-[4-(4-prop-2-enoyloxybenzoyl)oxyphenyl]ethyl]naphthalen-1-yl]naphthalen-2-yl]acetyl]phenyl] 4-prop-2-enoyloxybenzoate

C56H38O10 — CID 121297877

IUPAC[4-[2-[1-[2-[2-oxo-2-[4-(4-prop-2-enoyloxybenzoyl)oxyphenyl]ethyl]naphthalen-1-yl]naphthalen-2-yl]acetyl]phenyl] 4-prop-2-enoyloxybenzoate
SMILESC=CC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)Cc3ccc4ccccc4c3-c3c(CC(=O)c4ccc(OC(=O)c5ccc(OC(=O)C=C)cc5)cc4)ccc4ccccc34)cc2)cc1
InChIInChI=1S/C56H38O10/c1-3-51(59)63-43-29-21-39(22-30-43)55(61)65-45-25-17-37(18-26-45)49(57)33-41-15-13-35-9-5-7-11-47(35)53(41)54-42(16-14-36-10-6-8-12-48(36)54)34-50(58)38-19-27-46(28-20-38)66-56(62)40-23-31-44(32-24-40)64-52(60)4-2/h3-32H,1-2,33-34H2
InChIKeyVJBQQFWLDLMLRQ-UHFFFAOYSA-N
MW870.91 g/mol
LogP11.13
Rot. Bonds15

About [4-[2-[1-[2-[2-oxo-2-[4-(4-prop-2-enoyloxybenzoyl)oxyphenyl]ethyl]naphthalen-1-yl]naphthalen-2-yl]acetyl]phenyl] 4-prop-2-enoyloxybenzoate

[4-[2-[1-[2-[2-oxo-2-[4-(4-prop-2-enoyloxybenzoyl)oxyphenyl]ethyl]naphthalen-1-yl]naphthalen-2-yl]acetyl]phenyl] 4-prop-2-enoyloxybenzoate (PubChem CID 121297877) has the molecular formula C56H38O10 and a molecular weight of 870.91 g/mol. Its IUPAC name is [4-[2-[1-[2-[2-oxo-2-[4-(4-prop-2-enoyloxybenzoyl)oxyphenyl]ethyl]naphthalen-1-yl]naphthalen-2-yl]acetyl]phenyl] 4-prop-2-enoyloxybenzoate.

Molecular Properties

Compound Name[4-[2-[1-[2-[2-oxo-2-[4-(4-prop-2-enoyloxybenzoyl)oxyphenyl]ethyl]naphthalen-1-yl]naphthalen-2-yl]acetyl]phenyl] 4-prop-2-enoyloxybenzoate
PubChem CID121297877
Molecular FormulaC56H38O10
Molecular Weight870.91 g/mol
Exact Mass870.25
IUPAC Name[4-[2-[1-[2-[2-oxo-2-[4-(4-prop-2-enoyloxybenzoyl)oxyphenyl]ethyl]naphthalen-1-yl]naphthalen-2-yl]acetyl]phenyl] 4-prop-2-enoyloxybenzoate
SMILESC=CC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)Cc3ccc4ccccc4c3-c3c(CC(=O)c4ccc(OC(=O)c5ccc(OC(=O)C=C)cc5)cc4)ccc4ccccc34)cc2)cc1
InChIInChI=1S/C56H38O10/c1-3-51(59)63-43-29-21-39(22-30-43)55(61)65-45-25-17-37(18-26-45)49(57)33-41-15-13-35-9-5-7-11-47(35)53(41)54-42(16-14-36-10-6-8-12-48(36)54)34-50(58)38-19-27-46(28-20-38)66-56(62)40-23-31-44(32-24-40)64-52(60)4-2/h3-32H,1-2,33-34H2
InChIKeyVJBQQFWLDLMLRQ-UHFFFAOYSA-N
XLogP11.13
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.91
LogP ≤ 511.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[1-[2-[2-oxo-2-[4-[(4-prop-2-enoyloxyphenyl)methoxy]phenyl]ethyl]naphthalen-1-yl]naphthalen-2-yl]acetyl]phenyl] 4-prop-2-enoyloxybenzoate
CID 121297880
[4-[2-oxo-2-[4-(prop-2-enoyloxymethoxy)phenyl]ethyl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 88975182
(4-prop-2-enoyloxyphenyl) 4-(6-prop-2-enoyloxynaphthalen-2-yl)benzoate
CID 118282452
(4-propanoylphenyl) prop-2-enoate
CID 86070287
[4-[1-[2-[4-(6-hydroxynaphthalene-2-carbonyl)oxybenzoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxycarbonylphenyl] 6-hydroxynaphthalene-2-carboxylate
CID 118029962
[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
[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-[(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
[1-[3-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 118100009
[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
phenyl prop-2-enoate;triphenylene
CID 159225619
[4-[4-(prop-2-enoyloxymethyl)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethyl)benzoate
CID 20718187

Frequently Asked Questions

What is the IUPAC name of [4-[2-[1-[2-[2-oxo-2-[4-(4-prop-2-enoyloxybenzoyl)oxyphenyl]ethyl]naphthalen-1-yl]naphthalen-2-yl]acetyl]phenyl] 4-prop-2-enoyloxybenzoate?
The IUPAC name of [4-[2-[1-[2-[2-oxo-2-[4-(4-prop-2-enoyloxybenzoyl)oxyphenyl]ethyl]naphthalen-1-yl]naphthalen-2-yl]acetyl]phenyl] 4-prop-2-enoyloxybenzoate (CID 121297877) is [4-[2-[1-[2-[2-oxo-2-[4-(4-prop-2-enoyloxybenzoyl)oxyphenyl]ethyl]naphthalen-1-yl]naphthalen-2-yl]acetyl]phenyl] 4-prop-2-enoyloxybenzoate.
What is the SMILES notation for [4-[2-[1-[2-[2-oxo-2-[4-(4-prop-2-enoyloxybenzoyl)oxyphenyl]ethyl]naphthalen-1-yl]naphthalen-2-yl]acetyl]phenyl] 4-prop-2-enoyloxybenzoate?
The canonical SMILES for [4-[2-[1-[2-[2-oxo-2-[4-(4-prop-2-enoyloxybenzoyl)oxyphenyl]ethyl]naphthalen-1-yl]naphthalen-2-yl]acetyl]phenyl] 4-prop-2-enoyloxybenzoate is C=CC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)Cc3ccc4ccccc4c3-c3c(CC(=O)c4ccc(OC(=O)c5ccc(OC(=O)C=C)cc5)cc4)ccc4ccccc34)cc2)cc1.
What is the InChIKey of [4-[2-[1-[2-[2-oxo-2-[4-(4-prop-2-enoyloxybenzoyl)oxyphenyl]ethyl]naphthalen-1-yl]naphthalen-2-yl]acetyl]phenyl] 4-prop-2-enoyloxybenzoate?
The InChIKey is VJBQQFWLDLMLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38O10/c1-3-51(59)63-43-29-21-39(22-30-43)55(61)65-45-25-17-37(18-26-45)49(57)33-41-15-13-35-9-5-7-11-47(35)53(41)54-42(16-14-36-10-6-8-12-48(36)54)34-50(58)38-19-27-46(28-20-38)66-56(62)40-23-31-44(32-24-40)64-52(60)4-2/h3-32H,1-2,33-34H2.
What are the key properties of [4-[2-[1-[2-[2-oxo-2-[4-(4-prop-2-enoyloxybenzoyl)oxyphenyl]ethyl]naphthalen-1-yl]naphthalen-2-yl]acetyl]phenyl] 4-prop-2-enoyloxybenzoate?
[4-[2-[1-[2-[2-oxo-2-[4-(4-prop-2-enoyloxybenzoyl)oxyphenyl]ethyl]naphthalen-1-yl]naphthalen-2-yl]acetyl]phenyl] 4-prop-2-enoyloxybenzoate has a molecular weight of 870.91 g/mol, XLogP of 11.13, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[1-[2-[2-oxo-2-[4-(4-prop-2-enoyloxybenzoyl)oxyphenyl]ethyl]naphthalen-1-yl]naphthalen-2-yl]acetyl]phenyl] 4-prop-2-enoyloxybenzoate is sourced from PubChem (CID 121297877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).