benzyl 2-hydroxy-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)oxymethoxy]benzoate

C29H32O5 — CID 67808421

IUPACbenzyl 2-hydroxy-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)oxymethoxy]benzoate
SMILESCC1(C)CCC(C)(C)c2cc(OCOc3ccc(C(=O)OCc4ccccc4)c(O)c3)ccc21
InChIInChI=1S/C29H32O5/c1-28(2)14-15-29(3,4)25-16-21(11-13-24(25)28)33-19-34-22-10-12-23(26(30)17-22)27(31)32-18-20-8-6-5-7-9-20/h5-13,16-17,30H,14-15,18-19H2,1-4H3
InChIKeyYOTDYMZWWMQISE-UHFFFAOYSA-N
MW460.57 g/mol
LogP6.51
Rot. Bonds7

About benzyl 2-hydroxy-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)oxymethoxy]benzoate

benzyl 2-hydroxy-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)oxymethoxy]benzoate (PubChem CID 67808421) has the molecular formula C29H32O5 and a molecular weight of 460.57 g/mol. Its IUPAC name is benzyl 2-hydroxy-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)oxymethoxy]benzoate.

Molecular Properties

Compound Namebenzyl 2-hydroxy-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)oxymethoxy]benzoate
PubChem CID67808421
Molecular FormulaC29H32O5
Molecular Weight460.57 g/mol
Exact Mass460.22
IUPAC Namebenzyl 2-hydroxy-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)oxymethoxy]benzoate
SMILESCC1(C)CCC(C)(C)c2cc(OCOc3ccc(C(=O)OCc4ccccc4)c(O)c3)ccc21
InChIInChI=1S/C29H32O5/c1-28(2)14-15-29(3,4)25-16-21(11-13-24(25)28)33-19-34-22-10-12-23(26(30)17-22)27(31)32-18-20-8-6-5-7-9-20/h5-13,16-17,30H,14-15,18-19H2,1-4H3
InChIKeyYOTDYMZWWMQISE-UHFFFAOYSA-N
XLogP6.51
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1,4,4-tetramethyl-6-phenylmethoxy-2,3-dihydronaphthalene
CID 91488860
benzyl 2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetate
CID 18792286
butyl 2-hydroxy-4-[(2E)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoate
CID 11546969
[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)oxymethyl]phenyl]methanamine
CID 14850581
tetrabenzyl 1,1,1',1'-tetramethyl-3,3'-spirobi[2H-cyclopenta[b]phenazine]-7,7',8,8'-tetracarboxylate
CID 155072430
benzyl 2-nitro-4-phenylmethoxybenzoate;ethane
CID 91011347
6-[(4-chlorophenyl)methoxy]-1,1,4,4-tetramethyl-2,3-dihydronaphthalene
CID 141000856
2-hydroxy-4-[2-methylsulfonyloxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoic acid
CID 57311726
benzyl 2-fluoro-4-methoxybenzoate
CID 103602947
ethyl 2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzoate
CID 18357939
5-hydroxy-2-phenylmethoxycarbonylbenzoic acid
CID 70424833
benzyl 4-(2-acetyloxyethoxy)-2-methoxybenzoate
CID 58984680

Frequently Asked Questions

What is the IUPAC name of benzyl 2-hydroxy-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)oxymethoxy]benzoate?
The IUPAC name of benzyl 2-hydroxy-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)oxymethoxy]benzoate (CID 67808421) is benzyl 2-hydroxy-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)oxymethoxy]benzoate.
What is the SMILES notation for benzyl 2-hydroxy-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)oxymethoxy]benzoate?
The canonical SMILES for benzyl 2-hydroxy-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)oxymethoxy]benzoate is CC1(C)CCC(C)(C)c2cc(OCOc3ccc(C(=O)OCc4ccccc4)c(O)c3)ccc21.
What is the InChIKey of benzyl 2-hydroxy-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)oxymethoxy]benzoate?
The InChIKey is YOTDYMZWWMQISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O5/c1-28(2)14-15-29(3,4)25-16-21(11-13-24(25)28)33-19-34-22-10-12-23(26(30)17-22)27(31)32-18-20-8-6-5-7-9-20/h5-13,16-17,30H,14-15,18-19H2,1-4H3.
What are the key properties of benzyl 2-hydroxy-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)oxymethoxy]benzoate?
benzyl 2-hydroxy-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)oxymethoxy]benzoate has a molecular weight of 460.57 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-hydroxy-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)oxymethoxy]benzoate is sourced from PubChem (CID 67808421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).