tert-butyl 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxycarbonylbenzoyl)benzoate

C40H36O7 — CID 11006693

IUPACtert-butyl 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxycarbonylbenzoyl)benzoate
SMILESCC(C)(C)OC(=O)c1cc(OCc2ccccc2)c(C(=O)c2ccccc2C(=O)OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C40H36O7/c1-40(2,3)47-38(42)31-23-34(44-25-28-15-7-4-8-16-28)36(35(24-31)45-26-29-17-9-5-10-18-29)37(41)32-21-13-14-22-33(32)39(43)46-27-30-19-11-6-12-20-30/h4-24H,25-27H2,1-3H3
InChIKeyGOHMSSULXBGTCN-UHFFFAOYSA-N
MW628.72 g/mol
LogP8.39
Rot. Bonds12

About tert-butyl 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxycarbonylbenzoyl)benzoate

tert-butyl 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxycarbonylbenzoyl)benzoate (PubChem CID 11006693) has the molecular formula C40H36O7 and a molecular weight of 628.72 g/mol. Its IUPAC name is tert-butyl 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxycarbonylbenzoyl)benzoate.

Molecular Properties

Compound Nametert-butyl 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxycarbonylbenzoyl)benzoate
PubChem CID11006693
Molecular FormulaC40H36O7
Molecular Weight628.72 g/mol
Exact Mass628.25
IUPAC Nametert-butyl 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxycarbonylbenzoyl)benzoate
SMILESCC(C)(C)OC(=O)c1cc(OCc2ccccc2)c(C(=O)c2ccccc2C(=O)OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C40H36O7/c1-40(2,3)47-38(42)31-23-34(44-25-28-15-7-4-8-16-28)36(35(24-31)45-26-29-17-9-5-10-18-29)37(41)32-21-13-14-22-33(32)39(43)46-27-30-19-11-6-12-20-30/h4-24H,25-27H2,1-3H3
InChIKeyGOHMSSULXBGTCN-UHFFFAOYSA-N
XLogP8.39
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.72
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxynaphthalene-1-carbonyl)benzoate
CID 10886822
tert-butyl 4-[2-(hydroxymethyl)naphthalene-1-carbonyl]-3,5-bis(phenylmethoxy)benzoate
CID 11813845
1-O-benzyl 3-O-tert-butyl 5-aminobenzene-1,3-dicarboxylate
CID 11645573
tert-butyl 3,5-bis(phenylmethoxy)-4-[2-phenylmethoxy-6-[(2,2,2-trifluoroacetyl)amino]benzoyl]benzoate
CID 10974566
tert-butyl 2-phenylmethoxy-4-propanoylbenzoate
CID 70815239
[(1R,2R)-2-[(4-phenylmethoxybenzoyl)amino]cycloheptyl] 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxycarbonylbenzoyl)benzoate
CID 67817659
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoate
CID 54325649
tert-butyl 2-(2-phenylmethoxyphenyl)prop-2-enoate
CID 174495508
tert-butyl 3-ethyl-5-methyl-4-phenylmethoxybenzoate
CID 66932009
benzyl 4-chloro-2-phenylmethoxybenzoate
CID 66989997
benzyl 4-benzylsulfanyl-2-phenylmethoxybenzoate
CID 10813010
tert-butyl 4-(3-formyl-4-phenylmethoxyphenyl)benzoate
CID 178183614

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxycarbonylbenzoyl)benzoate?
The IUPAC name of tert-butyl 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxycarbonylbenzoyl)benzoate (CID 11006693) is tert-butyl 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxycarbonylbenzoyl)benzoate.
What is the SMILES notation for tert-butyl 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxycarbonylbenzoyl)benzoate?
The canonical SMILES for tert-butyl 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxycarbonylbenzoyl)benzoate is CC(C)(C)OC(=O)c1cc(OCc2ccccc2)c(C(=O)c2ccccc2C(=O)OCc2ccccc2)c(OCc2ccccc2)c1.
What is the InChIKey of tert-butyl 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxycarbonylbenzoyl)benzoate?
The InChIKey is GOHMSSULXBGTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36O7/c1-40(2,3)47-38(42)31-23-34(44-25-28-15-7-4-8-16-28)36(35(24-31)45-26-29-17-9-5-10-18-29)37(41)32-21-13-14-22-33(32)39(43)46-27-30-19-11-6-12-20-30/h4-24H,25-27H2,1-3H3.
What are the key properties of tert-butyl 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxycarbonylbenzoyl)benzoate?
tert-butyl 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxycarbonylbenzoyl)benzoate has a molecular weight of 628.72 g/mol, XLogP of 8.39, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxycarbonylbenzoyl)benzoate is sourced from PubChem (CID 11006693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).