[3-methoxycarbonyl-4-[6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate

C46H40O16 — CID 58234138

IUPAC[3-methoxycarbonyl-4-[6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate
SMILESC=CC(=O)OCCCCOC(=O)Oc1ccc2cc(C(=O)Oc3ccc(OC(=O)c4ccc5cc(OC(=O)OCCCCOC(=O)C=C)ccc5c4)c(C(=O)OC)c3)ccc2c1
InChIInChI=1S/C46H40O16/c1-4-40(47)55-20-6-8-22-57-45(52)60-35-16-14-29-24-33(12-10-31(29)26-35)42(49)59-37-18-19-39(38(28-37)44(51)54-3)62-43(50)34-13-11-32-27-36(17-15-30(32)25-34)61-46(53)58-23-9-7-21-56-41(48)5-2/h4-5,10-19,24-28H,1-2,6-9,20-23H2,3H3
InChIKeyOTLUQGRIZUTBMU-UHFFFAOYSA-N
MW848.81 g/mol
LogP8.27
Rot. Bonds19

About [3-methoxycarbonyl-4-[6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate

[3-methoxycarbonyl-4-[6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate (PubChem CID 58234138) has the molecular formula C46H40O16 and a molecular weight of 848.81 g/mol. Its IUPAC name is [3-methoxycarbonyl-4-[6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate.

Molecular Properties

Compound Name[3-methoxycarbonyl-4-[6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate
PubChem CID58234138
Molecular FormulaC46H40O16
Molecular Weight848.81 g/mol
Exact Mass848.23
IUPAC Name[3-methoxycarbonyl-4-[6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate
SMILESC=CC(=O)OCCCCOC(=O)Oc1ccc2cc(C(=O)Oc3ccc(OC(=O)c4ccc5cc(OC(=O)OCCCCOC(=O)C=C)ccc5c4)c(C(=O)OC)c3)ccc2c1
InChIInChI=1S/C46H40O16/c1-4-40(47)55-20-6-8-22-57-45(52)60-35-16-14-29-24-33(12-10-31(29)26-35)42(49)59-37-18-19-39(38(28-37)44(51)54-3)62-43(50)34-13-11-32-27-36(17-15-30(32)25-34)61-46(53)58-23-9-7-21-56-41(48)5-2/h4-5,10-19,24-28H,1-2,6-9,20-23H2,3H3
InChIKeyOTLUQGRIZUTBMU-UHFFFAOYSA-N
XLogP8.27
TPSA202.56 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.81
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

Calphostin C
CID 10930781
C.I. Vat Green 1
CID 31410
(E)-1-(2-ethoxyphenyl)-3-(6-methoxynaphthalen-2-yl)prop-2-en-1-one
CID 118732198
Rhinacanthin Q
CID 10005113
1-Hydroxy-4-methoxy-naphthalene-2-carboxylic acid 3-(3-hydroxy-1,4-dioxo-1,4-dihydro-naphthalen-2-yl)-2,2-dimethyl-propyl ester
CID 10766384
2-Naphthalenecarboxylic acid, 1,4-dihydroxy-, phenyl ester
CID 604249
6,7,10-Trimethoxy-2-phenyl-4H-benzo[h]chromen-4-one
CID 118735488
2-(2-Fluorophenyl)-6,7,10-trimethoxybenzo[h]chromen-4-one
CID 118735489
2-(3-Fluorophenyl)-6,7,10-trimethoxybenzo[h]chromen-4-one
CID 118735490
2-(4-Fluorophenyl)-6,7,10-trimethoxybenzo[h]chromen-4-one
CID 118735516
3-Methoxy-4-(2-methoxy-3-methoxycarbonyl-1-naphthalenyl)-2-naphthalenecarboxylic acid methyl ester
CID 1204410
4-(Benzyloxy)-7-(2,6-dimethylbenzyloxy)-2-naphthoic acid
CID 54583936

Frequently Asked Questions

What is the IUPAC name of [3-methoxycarbonyl-4-[6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate?
The IUPAC name of [3-methoxycarbonyl-4-[6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate (CID 58234138) is [3-methoxycarbonyl-4-[6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate.
What is the SMILES notation for [3-methoxycarbonyl-4-[6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate?
The canonical SMILES for [3-methoxycarbonyl-4-[6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate is C=CC(=O)OCCCCOC(=O)Oc1ccc2cc(C(=O)Oc3ccc(OC(=O)c4ccc5cc(OC(=O)OCCCCOC(=O)C=C)ccc5c4)c(C(=O)OC)c3)ccc2c1.
What is the InChIKey of [3-methoxycarbonyl-4-[6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate?
The InChIKey is OTLUQGRIZUTBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40O16/c1-4-40(47)55-20-6-8-22-57-45(52)60-35-16-14-29-24-33(12-10-31(29)26-35)42(49)59-37-18-19-39(38(28-37)44(51)54-3)62-43(50)34-13-11-32-27-36(17-15-30(32)25-34)61-46(53)58-23-9-7-21-56-41(48)5-2/h4-5,10-19,24-28H,1-2,6-9,20-23H2,3H3.
What are the key properties of [3-methoxycarbonyl-4-[6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate?
[3-methoxycarbonyl-4-[6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate has a molecular weight of 848.81 g/mol, XLogP of 8.27, 19 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxycarbonyl-4-[6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate is sourced from PubChem (CID 58234138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).