[7-[(4-ethylphenoxy)methoxy]-9,9-dimethylfluoren-2-yl] 4-ethylbenzoate

C33H32O4 — CID 58895420

IUPAC[7-[(4-ethylphenoxy)methoxy]-9,9-dimethylfluoren-2-yl] 4-ethylbenzoate
SMILESCCc1ccc(OCOc2ccc3c(c2)C(C)(C)c2cc(OC(=O)c4ccc(CC)cc4)ccc2-3)cc1
InChIInChI=1S/C33H32O4/c1-5-22-7-11-24(12-8-22)32(34)37-27-16-18-29-28-17-15-26(19-30(28)33(3,4)31(29)20-27)36-21-35-25-13-9-23(6-2)10-14-25/h7-20H,5-6,21H2,1-4H3
InChIKeyXUFGIBZUPIAYJR-UHFFFAOYSA-N
MW492.62 g/mol
LogP7.75
Rot. Bonds8

About [7-[(4-ethylphenoxy)methoxy]-9,9-dimethylfluoren-2-yl] 4-ethylbenzoate

[7-[(4-ethylphenoxy)methoxy]-9,9-dimethylfluoren-2-yl] 4-ethylbenzoate (PubChem CID 58895420) has the molecular formula C33H32O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is [7-[(4-ethylphenoxy)methoxy]-9,9-dimethylfluoren-2-yl] 4-ethylbenzoate.

Molecular Properties

Compound Name[7-[(4-ethylphenoxy)methoxy]-9,9-dimethylfluoren-2-yl] 4-ethylbenzoate
PubChem CID58895420
Molecular FormulaC33H32O4
Molecular Weight492.62 g/mol
Exact Mass492.23
IUPAC Name[7-[(4-ethylphenoxy)methoxy]-9,9-dimethylfluoren-2-yl] 4-ethylbenzoate
SMILESCCc1ccc(OCOc2ccc3c(c2)C(C)(C)c2cc(OC(=O)c4ccc(CC)cc4)ccc2-3)cc1
InChIInChI=1S/C33H32O4/c1-5-22-7-11-24(12-8-22)32(34)37-27-16-18-29-28-17-15-26(19-30(28)33(3,4)31(29)20-27)36-21-35-25-13-9-23(6-2)10-14-25/h7-20H,5-6,21H2,1-4H3
InChIKeyXUFGIBZUPIAYJR-UHFFFAOYSA-N
XLogP7.75
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[7-[(4-ethoxyphenoxy)methoxy]-9,9-dimethylfluoren-2-yl] 4-ethoxybenzoate
CID 59431462
[6-(4-ethylbenzoyl)oxynaphthalen-2-yl] 4-ethylbenzoate
CID 59281890
[9,9-dimethyl-7-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyfluoren-2-yl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 121308051
[4-[4-[9,9-dimethyl-7-[3-[4-(4-propylbenzoyl)oxyphenyl]propanoyloxy]fluoren-2-yl]-3-oxobutyl]phenyl] 4-propylbenzoate
CID 134359424
[9,9-dimethyl-7-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyfluoren-2-yl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate;bis([9,9-dimethyl-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyfluoren-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate);methane;bis([9-methyl-7-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate);bis([9-methyl-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate)
CID 157368514
(4-ethyl-3-fluorophenyl) 4-ethylbenzoate
CID 22089451
[4-(4-methoxybenzoyl)oxyphenyl] 4-ethylbenzoate
CID 118103231
[7-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-9,9-dimethylfluoren-2-yl] 4-cyanobenzoate
CID 89267574
[9-ethyl-7-[[4-(prop-2-enoyloxymethoxy)phenoxy]methoxy]-9H-fluoren-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 21036156
[9,9-dimethyl-7-[4-(trifluoromethoxy)benzoyl]oxyfluoren-2-yl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoate
CID 58586858
1-O-[4-[9,9-dimethyl-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyfluoren-2-yl]oxybutyl] 4-O-methyl 2-methylidenebutanedioate
CID 154624770
(4-ethylphenyl) 4-hexoxybenzoate
CID 23011413

Frequently Asked Questions

What is the IUPAC name of [7-[(4-ethylphenoxy)methoxy]-9,9-dimethylfluoren-2-yl] 4-ethylbenzoate?
The IUPAC name of [7-[(4-ethylphenoxy)methoxy]-9,9-dimethylfluoren-2-yl] 4-ethylbenzoate (CID 58895420) is [7-[(4-ethylphenoxy)methoxy]-9,9-dimethylfluoren-2-yl] 4-ethylbenzoate.
What is the SMILES notation for [7-[(4-ethylphenoxy)methoxy]-9,9-dimethylfluoren-2-yl] 4-ethylbenzoate?
The canonical SMILES for [7-[(4-ethylphenoxy)methoxy]-9,9-dimethylfluoren-2-yl] 4-ethylbenzoate is CCc1ccc(OCOc2ccc3c(c2)C(C)(C)c2cc(OC(=O)c4ccc(CC)cc4)ccc2-3)cc1.
What is the InChIKey of [7-[(4-ethylphenoxy)methoxy]-9,9-dimethylfluoren-2-yl] 4-ethylbenzoate?
The InChIKey is XUFGIBZUPIAYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32O4/c1-5-22-7-11-24(12-8-22)32(34)37-27-16-18-29-28-17-15-26(19-30(28)33(3,4)31(29)20-27)36-21-35-25-13-9-23(6-2)10-14-25/h7-20H,5-6,21H2,1-4H3.
What are the key properties of [7-[(4-ethylphenoxy)methoxy]-9,9-dimethylfluoren-2-yl] 4-ethylbenzoate?
[7-[(4-ethylphenoxy)methoxy]-9,9-dimethylfluoren-2-yl] 4-ethylbenzoate has a molecular weight of 492.62 g/mol, XLogP of 7.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(4-ethylphenoxy)methoxy]-9,9-dimethylfluoren-2-yl] 4-ethylbenzoate is sourced from PubChem (CID 58895420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).