[4-(prop-2-enoyloxymethoxy)phenyl] 6-(4-prop-2-enoxybenzoyl)oxynaphthalene-2-carboxylate

C31H24O8 — CID 58471406

IUPAC[4-(prop-2-enoyloxymethoxy)phenyl] 6-(4-prop-2-enoxybenzoyl)oxynaphthalene-2-carboxylate
SMILESC=CCOc1ccc(C(=O)Oc2ccc3cc(C(=O)Oc4ccc(OCOC(=O)C=C)cc4)ccc3c2)cc1
InChIInChI=1S/C31H24O8/c1-3-17-35-25-10-7-21(8-11-25)30(33)39-28-12-9-22-18-24(6-5-23(22)19-28)31(34)38-27-15-13-26(14-16-27)36-20-37-29(32)4-2/h3-16,18-19H,1-2,17,20H2
InChIKeyTVCFSFHZIKVCKI-UHFFFAOYSA-N
MW524.53 g/mol
LogP5.91
Rot. Bonds11

About [4-(prop-2-enoyloxymethoxy)phenyl] 6-(4-prop-2-enoxybenzoyl)oxynaphthalene-2-carboxylate

[4-(prop-2-enoyloxymethoxy)phenyl] 6-(4-prop-2-enoxybenzoyl)oxynaphthalene-2-carboxylate (PubChem CID 58471406) has the molecular formula C31H24O8 and a molecular weight of 524.53 g/mol. Its IUPAC name is [4-(prop-2-enoyloxymethoxy)phenyl] 6-(4-prop-2-enoxybenzoyl)oxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[4-(prop-2-enoyloxymethoxy)phenyl] 6-(4-prop-2-enoxybenzoyl)oxynaphthalene-2-carboxylate
PubChem CID58471406
Molecular FormulaC31H24O8
Molecular Weight524.53 g/mol
Exact Mass524.15
IUPAC Name[4-(prop-2-enoyloxymethoxy)phenyl] 6-(4-prop-2-enoxybenzoyl)oxynaphthalene-2-carboxylate
SMILESC=CCOc1ccc(C(=O)Oc2ccc3cc(C(=O)Oc4ccc(OCOC(=O)C=C)cc4)ccc3c2)cc1
InChIInChI=1S/C31H24O8/c1-3-17-35-25-10-7-21(8-11-25)30(33)39-28-12-9-22-18-24(6-5-23(22)19-28)31(34)38-27-15-13-26(14-16-27)36-20-37-29(32)4-2/h3-16,18-19H,1-2,17,20H2
InChIKeyTVCFSFHZIKVCKI-UHFFFAOYSA-N
XLogP5.91
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.53
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylphenyl] 4-prop-2-enoxybenzoate
CID 129081661
[4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate
CID 90051323
[4-(prop-2-enoyloxymethyl)phenyl] 4-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]benzoate
CID 58471477
(4-methoxycarbonylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate
CID 54225786
[4-(4-ethoxyphenoxy)carbonylphenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 118151218
[3-methoxy-4-[6-(prop-2-enoyloxymethoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(prop-2-enoyloxymethoxy)naphthalene-2-carboxylate
CID 59181128
(4-prop-2-enoxyphenyl) 4-prop-2-enoxybenzoate
CID 70257888
[4-[[4-(prop-2-enoyloxymethoxy)phenyl]methoxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 134310380
(4-prop-2-enoxyphenyl) 6,7-difluoronaphthalene-2-carboxylate
CID 139854089
[4-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]phenyl] 4-(2-oxobut-3-enoxy)benzoate
CID 58309233
[4-(2-oxobut-3-enoxymethoxy)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 118135056
[4-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenoxy]carbonylphenyl]boronic acid
CID 159313804

Frequently Asked Questions

What is the IUPAC name of [4-(prop-2-enoyloxymethoxy)phenyl] 6-(4-prop-2-enoxybenzoyl)oxynaphthalene-2-carboxylate?
The IUPAC name of [4-(prop-2-enoyloxymethoxy)phenyl] 6-(4-prop-2-enoxybenzoyl)oxynaphthalene-2-carboxylate (CID 58471406) is [4-(prop-2-enoyloxymethoxy)phenyl] 6-(4-prop-2-enoxybenzoyl)oxynaphthalene-2-carboxylate.
What is the SMILES notation for [4-(prop-2-enoyloxymethoxy)phenyl] 6-(4-prop-2-enoxybenzoyl)oxynaphthalene-2-carboxylate?
The canonical SMILES for [4-(prop-2-enoyloxymethoxy)phenyl] 6-(4-prop-2-enoxybenzoyl)oxynaphthalene-2-carboxylate is C=CCOc1ccc(C(=O)Oc2ccc3cc(C(=O)Oc4ccc(OCOC(=O)C=C)cc4)ccc3c2)cc1.
What is the InChIKey of [4-(prop-2-enoyloxymethoxy)phenyl] 6-(4-prop-2-enoxybenzoyl)oxynaphthalene-2-carboxylate?
The InChIKey is TVCFSFHZIKVCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24O8/c1-3-17-35-25-10-7-21(8-11-25)30(33)39-28-12-9-22-18-24(6-5-23(22)19-28)31(34)38-27-15-13-26(14-16-27)36-20-37-29(32)4-2/h3-16,18-19H,1-2,17,20H2.
What are the key properties of [4-(prop-2-enoyloxymethoxy)phenyl] 6-(4-prop-2-enoxybenzoyl)oxynaphthalene-2-carboxylate?
[4-(prop-2-enoyloxymethoxy)phenyl] 6-(4-prop-2-enoxybenzoyl)oxynaphthalene-2-carboxylate has a molecular weight of 524.53 g/mol, XLogP of 5.91, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(prop-2-enoyloxymethoxy)phenyl] 6-(4-prop-2-enoxybenzoyl)oxynaphthalene-2-carboxylate is sourced from PubChem (CID 58471406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).