[5,7-difluoro-6-[4-(2-methylprop-2-enoyloxymethyl)phenyl]naphthalen-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate

C32H24F2O7 — CID 58471415

IUPAC[5,7-difluoro-6-[4-(2-methylprop-2-enoyloxymethyl)phenyl]naphthalen-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate
SMILESC=CC(=O)OCOc1ccc(C(=O)Oc2ccc3c(F)c(-c4ccc(COC(=O)C(=C)C)cc4)c(F)cc3c2)cc1
InChIInChI=1S/C32H24F2O7/c1-4-28(35)40-18-39-24-11-9-22(10-12-24)32(37)41-25-13-14-26-23(15-25)16-27(33)29(30(26)34)21-7-5-20(6-8-21)17-38-31(36)19(2)3/h4-16H,1-2,17-18H2,3H3
InChIKeyNPZBKJGTBXFVBO-UHFFFAOYSA-N
MW558.53 g/mol
LogP6.69
Rot. Bonds10

About [5,7-difluoro-6-[4-(2-methylprop-2-enoyloxymethyl)phenyl]naphthalen-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate

[5,7-difluoro-6-[4-(2-methylprop-2-enoyloxymethyl)phenyl]naphthalen-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate (PubChem CID 58471415) has the molecular formula C32H24F2O7 and a molecular weight of 558.53 g/mol. Its IUPAC name is [5,7-difluoro-6-[4-(2-methylprop-2-enoyloxymethyl)phenyl]naphthalen-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate.

Molecular Properties

Compound Name[5,7-difluoro-6-[4-(2-methylprop-2-enoyloxymethyl)phenyl]naphthalen-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate
PubChem CID58471415
Molecular FormulaC32H24F2O7
Molecular Weight558.53 g/mol
Exact Mass558.15
IUPAC Name[5,7-difluoro-6-[4-(2-methylprop-2-enoyloxymethyl)phenyl]naphthalen-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate
SMILESC=CC(=O)OCOc1ccc(C(=O)Oc2ccc3c(F)c(-c4ccc(COC(=O)C(=C)C)cc4)c(F)cc3c2)cc1
InChIInChI=1S/C32H24F2O7/c1-4-28(35)40-18-39-24-11-9-22(10-12-24)32(37)41-25-13-14-26-23(15-25)16-27(33)29(30(26)34)21-7-5-20(6-8-21)17-38-31(36)19(2)3/h4-16H,1-2,17-18H2,3H3
InChIKeyNPZBKJGTBXFVBO-UHFFFAOYSA-N
XLogP6.69
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.53
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of [5,7-difluoro-6-[4-(2-methylprop-2-enoyloxymethyl)phenyl]naphthalen-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate?
The IUPAC name of [5,7-difluoro-6-[4-(2-methylprop-2-enoyloxymethyl)phenyl]naphthalen-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate (CID 58471415) is [5,7-difluoro-6-[4-(2-methylprop-2-enoyloxymethyl)phenyl]naphthalen-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate.
What is the SMILES notation for [5,7-difluoro-6-[4-(2-methylprop-2-enoyloxymethyl)phenyl]naphthalen-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate?
The canonical SMILES for [5,7-difluoro-6-[4-(2-methylprop-2-enoyloxymethyl)phenyl]naphthalen-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate is C=CC(=O)OCOc1ccc(C(=O)Oc2ccc3c(F)c(-c4ccc(COC(=O)C(=C)C)cc4)c(F)cc3c2)cc1.
What is the InChIKey of [5,7-difluoro-6-[4-(2-methylprop-2-enoyloxymethyl)phenyl]naphthalen-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate?
The InChIKey is NPZBKJGTBXFVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F2O7/c1-4-28(35)40-18-39-24-11-9-22(10-12-24)32(37)41-25-13-14-26-23(15-25)16-27(33)29(30(26)34)21-7-5-20(6-8-21)17-38-31(36)19(2)3/h4-16H,1-2,17-18H2,3H3.
What are the key properties of [5,7-difluoro-6-[4-(2-methylprop-2-enoyloxymethyl)phenyl]naphthalen-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate?
[5,7-difluoro-6-[4-(2-methylprop-2-enoyloxymethyl)phenyl]naphthalen-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate has a molecular weight of 558.53 g/mol, XLogP of 6.69, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7-difluoro-6-[4-(2-methylprop-2-enoyloxymethyl)phenyl]naphthalen-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate is sourced from PubChem (CID 58471415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).