[4-[2,3,4,5-tetramethyl-1-(4-propan-2-yloxyphenyl)cyclopentyl]phenyl] 2-methylpropanoate

C28H38O3 — CID 126492563

IUPAC[4-[2,3,4,5-tetramethyl-1-(4-propan-2-yloxyphenyl)cyclopentyl]phenyl] 2-methylpropanoate
SMILESCC(C)Oc1ccc(C2(c3ccc(OC(=O)C(C)C)cc3)C(C)C(C)C(C)C2C)cc1
InChIInChI=1S/C28H38O3/c1-17(2)27(29)31-26-15-11-24(12-16-26)28(21(7)19(5)20(6)22(28)8)23-9-13-25(14-10-23)30-18(3)4/h9-22H,1-8H3
InChIKeyFRBSVCRJZHLSOK-UHFFFAOYSA-N
MW422.61 g/mol
LogP6.88
Rot. Bonds6

About [4-[2,3,4,5-tetramethyl-1-(4-propan-2-yloxyphenyl)cyclopentyl]phenyl] 2-methylpropanoate

[4-[2,3,4,5-tetramethyl-1-(4-propan-2-yloxyphenyl)cyclopentyl]phenyl] 2-methylpropanoate (PubChem CID 126492563) has the molecular formula C28H38O3 and a molecular weight of 422.61 g/mol. Its IUPAC name is [4-[2,3,4,5-tetramethyl-1-(4-propan-2-yloxyphenyl)cyclopentyl]phenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[4-[2,3,4,5-tetramethyl-1-(4-propan-2-yloxyphenyl)cyclopentyl]phenyl] 2-methylpropanoate
PubChem CID126492563
Molecular FormulaC28H38O3
Molecular Weight422.61 g/mol
Exact Mass422.28
IUPAC Name[4-[2,3,4,5-tetramethyl-1-(4-propan-2-yloxyphenyl)cyclopentyl]phenyl] 2-methylpropanoate
SMILESCC(C)Oc1ccc(C2(c3ccc(OC(=O)C(C)C)cc3)C(C)C(C)C(C)C2C)cc1
InChIInChI=1S/C28H38O3/c1-17(2)27(29)31-26-15-11-24(12-16-26)28(21(7)19(5)20(6)22(28)8)23-9-13-25(14-10-23)30-18(3)4/h9-22H,1-8H3
InChIKeyFRBSVCRJZHLSOK-UHFFFAOYSA-N
XLogP6.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-propan-2-yloxyphenyl) 2,3-dimethylbutanoate
CID 68742934
cyclohexane;ethane;[4-[(4-propan-2-yloxyphenyl)methyl]phenyl] 2-methylpropanoate
CID 159283799
[4-[3-methyl-2,3,4,5-tetrakis[4-(2-methylpropanoyloxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl] 2-methylpropanoate
CID 101385506
(4-propan-2-ylphenyl) 2-methylpropanoate
CID 122674718
(4-aminophenyl) 2-methylpropanoate;hydrochloride
CID 174366284
[4-(pyridin-4-yldiazenyl)phenyl] 2-methylpropanoate
CID 170432505
[7-(2-methylpropanoyloxy)naphthalen-2-yl] 2-methylpropanoate
CID 4011744
(4-propanoylphenyl) 2-methylpropanoate
CID 19170731
[4-(4-propan-2-ylphenyl)phenyl] 2-methylpropanoate
CID 89484565
bis(4-propan-2-yloxyphenyl) hexanedioate
CID 4299383
1-nitroso-4-propan-2-yloxybenzene
CID 102138194
[4-(2-methylpropanoyloxy)phenyl] 4-(diaminomethylideneamino)benzoate
CID 23341009

Frequently Asked Questions

What is the IUPAC name of [4-[2,3,4,5-tetramethyl-1-(4-propan-2-yloxyphenyl)cyclopentyl]phenyl] 2-methylpropanoate?
The IUPAC name of [4-[2,3,4,5-tetramethyl-1-(4-propan-2-yloxyphenyl)cyclopentyl]phenyl] 2-methylpropanoate (CID 126492563) is [4-[2,3,4,5-tetramethyl-1-(4-propan-2-yloxyphenyl)cyclopentyl]phenyl] 2-methylpropanoate.
What is the SMILES notation for [4-[2,3,4,5-tetramethyl-1-(4-propan-2-yloxyphenyl)cyclopentyl]phenyl] 2-methylpropanoate?
The canonical SMILES for [4-[2,3,4,5-tetramethyl-1-(4-propan-2-yloxyphenyl)cyclopentyl]phenyl] 2-methylpropanoate is CC(C)Oc1ccc(C2(c3ccc(OC(=O)C(C)C)cc3)C(C)C(C)C(C)C2C)cc1.
What is the InChIKey of [4-[2,3,4,5-tetramethyl-1-(4-propan-2-yloxyphenyl)cyclopentyl]phenyl] 2-methylpropanoate?
The InChIKey is FRBSVCRJZHLSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O3/c1-17(2)27(29)31-26-15-11-24(12-16-26)28(21(7)19(5)20(6)22(28)8)23-9-13-25(14-10-23)30-18(3)4/h9-22H,1-8H3.
What are the key properties of [4-[2,3,4,5-tetramethyl-1-(4-propan-2-yloxyphenyl)cyclopentyl]phenyl] 2-methylpropanoate?
[4-[2,3,4,5-tetramethyl-1-(4-propan-2-yloxyphenyl)cyclopentyl]phenyl] 2-methylpropanoate has a molecular weight of 422.61 g/mol, XLogP of 6.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,3,4,5-tetramethyl-1-(4-propan-2-yloxyphenyl)cyclopentyl]phenyl] 2-methylpropanoate is sourced from PubChem (CID 126492563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).