tert-butyl 4-[2-(hydroxymethyl)naphthalene-1-carbonyl]-3,5-bis(phenylmethoxy)benzoate

C37H34O6 — CID 11813845

IUPACtert-butyl 4-[2-(hydroxymethyl)naphthalene-1-carbonyl]-3,5-bis(phenylmethoxy)benzoate
SMILESCC(C)(C)OC(=O)c1cc(OCc2ccccc2)c(C(=O)c2c(CO)ccc3ccccc23)c(OCc2ccccc2)c1
InChIInChI=1S/C37H34O6/c1-37(2,3)43-36(40)29-20-31(41-23-25-12-6-4-7-13-25)34(32(21-29)42-24-26-14-8-5-9-15-26)35(39)33-28(22-38)19-18-27-16-10-11-17-30(27)33/h4-21,38H,22-24H2,1-3H3
InChIKeyLILOYVCNBSQFTC-UHFFFAOYSA-N
MW574.67 g/mol
LogP7.68
Rot. Bonds10

About tert-butyl 4-[2-(hydroxymethyl)naphthalene-1-carbonyl]-3,5-bis(phenylmethoxy)benzoate

tert-butyl 4-[2-(hydroxymethyl)naphthalene-1-carbonyl]-3,5-bis(phenylmethoxy)benzoate (PubChem CID 11813845) has the molecular formula C37H34O6 and a molecular weight of 574.67 g/mol. Its IUPAC name is tert-butyl 4-[2-(hydroxymethyl)naphthalene-1-carbonyl]-3,5-bis(phenylmethoxy)benzoate.

Molecular Properties

Compound Nametert-butyl 4-[2-(hydroxymethyl)naphthalene-1-carbonyl]-3,5-bis(phenylmethoxy)benzoate
PubChem CID11813845
Molecular FormulaC37H34O6
Molecular Weight574.67 g/mol
Exact Mass574.24
IUPAC Nametert-butyl 4-[2-(hydroxymethyl)naphthalene-1-carbonyl]-3,5-bis(phenylmethoxy)benzoate
SMILESCC(C)(C)OC(=O)c1cc(OCc2ccccc2)c(C(=O)c2c(CO)ccc3ccccc23)c(OCc2ccccc2)c1
InChIInChI=1S/C37H34O6/c1-37(2,3)43-36(40)29-20-31(41-23-25-12-6-4-7-13-25)34(32(21-29)42-24-26-14-8-5-9-15-26)35(39)33-28(22-38)19-18-27-16-10-11-17-30(27)33/h4-21,38H,22-24H2,1-3H3
InChIKeyLILOYVCNBSQFTC-UHFFFAOYSA-N
XLogP7.68
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.67
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(hydroxymethyl)naphthalene-1-carbonyl]-3,5-bis(phenylmethoxy)benzoate?
The IUPAC name of tert-butyl 4-[2-(hydroxymethyl)naphthalene-1-carbonyl]-3,5-bis(phenylmethoxy)benzoate (CID 11813845) is tert-butyl 4-[2-(hydroxymethyl)naphthalene-1-carbonyl]-3,5-bis(phenylmethoxy)benzoate.
What is the SMILES notation for tert-butyl 4-[2-(hydroxymethyl)naphthalene-1-carbonyl]-3,5-bis(phenylmethoxy)benzoate?
The canonical SMILES for tert-butyl 4-[2-(hydroxymethyl)naphthalene-1-carbonyl]-3,5-bis(phenylmethoxy)benzoate is CC(C)(C)OC(=O)c1cc(OCc2ccccc2)c(C(=O)c2c(CO)ccc3ccccc23)c(OCc2ccccc2)c1.
What is the InChIKey of tert-butyl 4-[2-(hydroxymethyl)naphthalene-1-carbonyl]-3,5-bis(phenylmethoxy)benzoate?
The InChIKey is LILOYVCNBSQFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34O6/c1-37(2,3)43-36(40)29-20-31(41-23-25-12-6-4-7-13-25)34(32(21-29)42-24-26-14-8-5-9-15-26)35(39)33-28(22-38)19-18-27-16-10-11-17-30(27)33/h4-21,38H,22-24H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(hydroxymethyl)naphthalene-1-carbonyl]-3,5-bis(phenylmethoxy)benzoate?
tert-butyl 4-[2-(hydroxymethyl)naphthalene-1-carbonyl]-3,5-bis(phenylmethoxy)benzoate has a molecular weight of 574.67 g/mol, XLogP of 7.68, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(hydroxymethyl)naphthalene-1-carbonyl]-3,5-bis(phenylmethoxy)benzoate is sourced from PubChem (CID 11813845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).