tert-butyl 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxynaphthalene-1-carbonyl)benzoate

C43H38O6 — CID 10886822

IUPACtert-butyl 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxynaphthalene-1-carbonyl)benzoate
SMILESCC(C)(C)OC(=O)c1cc(OCc2ccccc2)c(C(=O)c2c(OCc3ccccc3)ccc3ccccc23)c(OCc2ccccc2)c1
InChIInChI=1S/C43H38O6/c1-43(2,3)49-42(45)34-25-37(47-28-31-17-9-5-10-18-31)40(38(26-34)48-29-32-19-11-6-12-20-32)41(44)39-35-22-14-13-21-33(35)23-24-36(39)46-27-30-15-7-4-8-16-30/h4-26H,27-29H2,1-3H3
InChIKeyUASFKOGNSBBDGL-UHFFFAOYSA-N
MW650.77 g/mol
LogP9.76
Rot. Bonds12

About tert-butyl 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxynaphthalene-1-carbonyl)benzoate

tert-butyl 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxynaphthalene-1-carbonyl)benzoate (PubChem CID 10886822) has the molecular formula C43H38O6 and a molecular weight of 650.77 g/mol. Its IUPAC name is tert-butyl 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxynaphthalene-1-carbonyl)benzoate.

Molecular Properties

Compound Nametert-butyl 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxynaphthalene-1-carbonyl)benzoate
PubChem CID10886822
Molecular FormulaC43H38O6
Molecular Weight650.77 g/mol
Exact Mass650.27
IUPAC Nametert-butyl 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxynaphthalene-1-carbonyl)benzoate
SMILESCC(C)(C)OC(=O)c1cc(OCc2ccccc2)c(C(=O)c2c(OCc3ccccc3)ccc3ccccc23)c(OCc2ccccc2)c1
InChIInChI=1S/C43H38O6/c1-43(2,3)49-42(45)34-25-37(47-28-31-17-9-5-10-18-31)40(38(26-34)48-29-32-19-11-6-12-20-32)41(44)39-35-22-14-13-21-33(35)23-24-36(39)46-27-30-15-7-4-8-16-30/h4-26H,27-29H2,1-3H3
InChIKeyUASFKOGNSBBDGL-UHFFFAOYSA-N
XLogP9.76
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.77
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[2-(hydroxymethyl)naphthalene-1-carbonyl]-3,5-bis(phenylmethoxy)benzoate
CID 11813845
tert-butyl 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxycarbonylbenzoyl)benzoate
CID 11006693
tert-butyl 3,5-bis(phenylmethoxy)-4-[2-phenylmethoxy-6-[(2,2,2-trifluoroacetyl)amino]benzoyl]benzoate
CID 10974566
tert-butyl 3-ethyl-5-methyl-4-phenylmethoxybenzoate
CID 66932009
tert-butyl 2-phenylmethoxy-4-propanoylbenzoate
CID 70815239
(Z)-3-phenyl-1-(2-phenylmethoxynaphthalen-1-yl)prop-2-en-1-one
CID 92908965
tert-butyl 4-(3-formyl-4-phenylmethoxyphenyl)benzoate
CID 178183614
(2-phenylmethoxynaphthalen-1-yl)-(3-phenyloxiran-2-yl)methanone
CID 2781017
tert-butyl 6-methoxy-2,3-bis[(4-methoxyphenyl)methoxy]benzoate
CID 90090423
ethyl 4-phenylmethoxynaphthalene-2-carboxylate
CID 22127020
4-(2,6-dichlorobenzoyl)-3,5-bis(phenylmethoxy)benzoic acid
CID 54042126
1-O-benzyl 3-O-tert-butyl 5-aminobenzene-1,3-dicarboxylate
CID 11645573

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxynaphthalene-1-carbonyl)benzoate?
The IUPAC name of tert-butyl 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxynaphthalene-1-carbonyl)benzoate (CID 10886822) is tert-butyl 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxynaphthalene-1-carbonyl)benzoate.
What is the SMILES notation for tert-butyl 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxynaphthalene-1-carbonyl)benzoate?
The canonical SMILES for tert-butyl 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxynaphthalene-1-carbonyl)benzoate is CC(C)(C)OC(=O)c1cc(OCc2ccccc2)c(C(=O)c2c(OCc3ccccc3)ccc3ccccc23)c(OCc2ccccc2)c1.
What is the InChIKey of tert-butyl 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxynaphthalene-1-carbonyl)benzoate?
The InChIKey is UASFKOGNSBBDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38O6/c1-43(2,3)49-42(45)34-25-37(47-28-31-17-9-5-10-18-31)40(38(26-34)48-29-32-19-11-6-12-20-32)41(44)39-35-22-14-13-21-33(35)23-24-36(39)46-27-30-15-7-4-8-16-30/h4-26H,27-29H2,1-3H3.
What are the key properties of tert-butyl 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxynaphthalene-1-carbonyl)benzoate?
tert-butyl 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxynaphthalene-1-carbonyl)benzoate has a molecular weight of 650.77 g/mol, XLogP of 9.76, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxynaphthalene-1-carbonyl)benzoate is sourced from PubChem (CID 10886822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).