[3-methoxy-4-[6-(prop-2-enoyloxymethoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(prop-2-enoyloxymethoxy)naphthalene-2-carboxylate

C37H28O11 — CID 59181128

IUPAC[3-methoxy-4-[6-(prop-2-enoyloxymethoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(prop-2-enoyloxymethoxy)naphthalene-2-carboxylate
SMILESC=CC(=O)OCOc1ccc2cc(C(=O)Oc3ccc(OC(=O)c4ccc5cc(OCOC(=O)C=C)ccc5c4)c(OC)c3)ccc2c1
InChIInChI=1S/C37H28O11/c1-4-34(38)45-21-43-29-12-10-23-16-27(8-6-25(23)18-29)36(40)47-31-14-15-32(33(20-31)42-3)48-37(41)28-9-7-26-19-30(13-11-24(26)17-28)44-22-46-35(39)5-2/h4-20H,1-2,21-22H2,3H3
InChIKeySYRWANIPIALCLI-UHFFFAOYSA-N
MW648.62 g/mol
LogP6.57
Rot. Bonds13

About [3-methoxy-4-[6-(prop-2-enoyloxymethoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(prop-2-enoyloxymethoxy)naphthalene-2-carboxylate

[3-methoxy-4-[6-(prop-2-enoyloxymethoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(prop-2-enoyloxymethoxy)naphthalene-2-carboxylate (PubChem CID 59181128) has the molecular formula C37H28O11 and a molecular weight of 648.62 g/mol. Its IUPAC name is [3-methoxy-4-[6-(prop-2-enoyloxymethoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(prop-2-enoyloxymethoxy)naphthalene-2-carboxylate.

Molecular Properties

Compound Name[3-methoxy-4-[6-(prop-2-enoyloxymethoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(prop-2-enoyloxymethoxy)naphthalene-2-carboxylate
PubChem CID59181128
Molecular FormulaC37H28O11
Molecular Weight648.62 g/mol
Exact Mass648.16
IUPAC Name[3-methoxy-4-[6-(prop-2-enoyloxymethoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(prop-2-enoyloxymethoxy)naphthalene-2-carboxylate
SMILESC=CC(=O)OCOc1ccc2cc(C(=O)Oc3ccc(OC(=O)c4ccc5cc(OCOC(=O)C=C)ccc5c4)c(OC)c3)ccc2c1
InChIInChI=1S/C37H28O11/c1-4-34(38)45-21-43-29-12-10-23-16-27(8-6-25(23)18-29)36(40)47-31-14-15-32(33(20-31)42-3)48-37(41)28-9-7-26-19-30(13-11-24(26)17-28)44-22-46-35(39)5-2/h4-20H,1-2,21-22H2,3H3
InChIKeySYRWANIPIALCLI-UHFFFAOYSA-N
XLogP6.57
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500648.62
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-methoxy-4-[3-(4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 59181053
[3-acetyl-4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(prop-2-enoyloxymethoxy)naphthalene-2-carboxylate
CID 59181104
[4-(4-ethylphenoxy)carbonylphenyl] 3-methoxy-4-(prop-2-enoyloxymethoxy)benzoate
CID 90268522
[4-(prop-2-enoyloxymethoxy)phenyl] 6-(4-prop-2-enoxybenzoyl)oxynaphthalene-2-carboxylate
CID 58471406
ethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 144596343
[3-hydroxy-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 89003490
[4-[(4-ethenylphenoxy)methoxy]-3-methylphenyl] 4-ethenylbenzoate;[6-[(4-ethenylphenoxy)methoxy]naphthalen-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[(4-ethenylphenoxy)methoxy]phenyl] 4-ethenylbenzoate
CID 158374847
[4-(prop-2-enoyloxymethyl)phenyl] 4-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]benzoate
CID 58471477
4-[6-[3-ethyl-4-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyphenoxy]carbonylnaphthalen-2-yl]oxybutyl 6-(8-prop-2-enoyloxyoctoxy)naphthalene-2-carboxylate
CID 59181147
[4-(4-ethylphenoxy)carbonylphenyl] 3-methoxy-4-(2-prop-2-enoyloxyethoxy)benzoate
CID 90268492
(4-methoxycarbonylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate
CID 54225786
[3-propanoyl-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 59582800

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-[6-(prop-2-enoyloxymethoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(prop-2-enoyloxymethoxy)naphthalene-2-carboxylate?
The IUPAC name of [3-methoxy-4-[6-(prop-2-enoyloxymethoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(prop-2-enoyloxymethoxy)naphthalene-2-carboxylate (CID 59181128) is [3-methoxy-4-[6-(prop-2-enoyloxymethoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(prop-2-enoyloxymethoxy)naphthalene-2-carboxylate.
What is the SMILES notation for [3-methoxy-4-[6-(prop-2-enoyloxymethoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(prop-2-enoyloxymethoxy)naphthalene-2-carboxylate?
The canonical SMILES for [3-methoxy-4-[6-(prop-2-enoyloxymethoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(prop-2-enoyloxymethoxy)naphthalene-2-carboxylate is C=CC(=O)OCOc1ccc2cc(C(=O)Oc3ccc(OC(=O)c4ccc5cc(OCOC(=O)C=C)ccc5c4)c(OC)c3)ccc2c1.
What is the InChIKey of [3-methoxy-4-[6-(prop-2-enoyloxymethoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(prop-2-enoyloxymethoxy)naphthalene-2-carboxylate?
The InChIKey is SYRWANIPIALCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28O11/c1-4-34(38)45-21-43-29-12-10-23-16-27(8-6-25(23)18-29)36(40)47-31-14-15-32(33(20-31)42-3)48-37(41)28-9-7-26-19-30(13-11-24(26)17-28)44-22-46-35(39)5-2/h4-20H,1-2,21-22H2,3H3.
What are the key properties of [3-methoxy-4-[6-(prop-2-enoyloxymethoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(prop-2-enoyloxymethoxy)naphthalene-2-carboxylate?
[3-methoxy-4-[6-(prop-2-enoyloxymethoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(prop-2-enoyloxymethoxy)naphthalene-2-carboxylate has a molecular weight of 648.62 g/mol, XLogP of 6.57, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-[6-(prop-2-enoyloxymethoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(prop-2-enoyloxymethoxy)naphthalene-2-carboxylate is sourced from PubChem (CID 59181128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).