[2-methyl-4-[1-[3-methyl-4-(3-methylpentan-3-yl)phenyl]ethyl]phenyl] 4-(4-propan-2-yloxycarbonylphenyl)benzoate

C39H44O4 — CID 89190505

IUPAC[2-methyl-4-[1-[3-methyl-4-(3-methylpentan-3-yl)phenyl]ethyl]phenyl] 4-(4-propan-2-yloxycarbonylphenyl)benzoate
SMILESCCC(C)(CC)c1ccc(C(C)c2ccc(OC(=O)c3ccc(-c4ccc(C(=O)OC(C)C)cc4)cc3)c(C)c2)cc1C
InChIInChI=1S/C39H44O4/c1-9-39(8,10-2)35-21-19-33(23-26(35)5)28(7)34-20-22-36(27(6)24-34)43-38(41)32-17-13-30(14-18-32)29-11-15-31(16-12-29)37(40)42-25(3)4/h11-25,28H,9-10H2,1-8H3
InChIKeyMVGIMXZYISRUHA-UHFFFAOYSA-N
MW576.78 g/mol
LogP9.98
Rot. Bonds10

About [2-methyl-4-[1-[3-methyl-4-(3-methylpentan-3-yl)phenyl]ethyl]phenyl] 4-(4-propan-2-yloxycarbonylphenyl)benzoate

[2-methyl-4-[1-[3-methyl-4-(3-methylpentan-3-yl)phenyl]ethyl]phenyl] 4-(4-propan-2-yloxycarbonylphenyl)benzoate (PubChem CID 89190505) has the molecular formula C39H44O4 and a molecular weight of 576.78 g/mol. Its IUPAC name is [2-methyl-4-[1-[3-methyl-4-(3-methylpentan-3-yl)phenyl]ethyl]phenyl] 4-(4-propan-2-yloxycarbonylphenyl)benzoate.

Molecular Properties

Compound Name[2-methyl-4-[1-[3-methyl-4-(3-methylpentan-3-yl)phenyl]ethyl]phenyl] 4-(4-propan-2-yloxycarbonylphenyl)benzoate
PubChem CID89190505
Molecular FormulaC39H44O4
Molecular Weight576.78 g/mol
Exact Mass576.32
IUPAC Name[2-methyl-4-[1-[3-methyl-4-(3-methylpentan-3-yl)phenyl]ethyl]phenyl] 4-(4-propan-2-yloxycarbonylphenyl)benzoate
SMILESCCC(C)(CC)c1ccc(C(C)c2ccc(OC(=O)c3ccc(-c4ccc(C(=O)OC(C)C)cc4)cc3)c(C)c2)cc1C
InChIInChI=1S/C39H44O4/c1-9-39(8,10-2)35-21-19-33(23-26(35)5)28(7)34-20-22-36(27(6)24-34)43-38(41)32-17-13-30(14-18-32)29-11-15-31(16-12-29)37(40)42-25(3)4/h11-25,28H,9-10H2,1-8H3
InChIKeyMVGIMXZYISRUHA-UHFFFAOYSA-N
XLogP9.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.78
LogP ≤ 59.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[1-[3-methyl-4-(3-methylpentan-3-yl)phenyl]ethyl]phenyl] 4-(4-propan-2-yloxycarbonylphenyl)benzoate?
The IUPAC name of [2-methyl-4-[1-[3-methyl-4-(3-methylpentan-3-yl)phenyl]ethyl]phenyl] 4-(4-propan-2-yloxycarbonylphenyl)benzoate (CID 89190505) is [2-methyl-4-[1-[3-methyl-4-(3-methylpentan-3-yl)phenyl]ethyl]phenyl] 4-(4-propan-2-yloxycarbonylphenyl)benzoate.
What is the SMILES notation for [2-methyl-4-[1-[3-methyl-4-(3-methylpentan-3-yl)phenyl]ethyl]phenyl] 4-(4-propan-2-yloxycarbonylphenyl)benzoate?
The canonical SMILES for [2-methyl-4-[1-[3-methyl-4-(3-methylpentan-3-yl)phenyl]ethyl]phenyl] 4-(4-propan-2-yloxycarbonylphenyl)benzoate is CCC(C)(CC)c1ccc(C(C)c2ccc(OC(=O)c3ccc(-c4ccc(C(=O)OC(C)C)cc4)cc3)c(C)c2)cc1C.
What is the InChIKey of [2-methyl-4-[1-[3-methyl-4-(3-methylpentan-3-yl)phenyl]ethyl]phenyl] 4-(4-propan-2-yloxycarbonylphenyl)benzoate?
The InChIKey is MVGIMXZYISRUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44O4/c1-9-39(8,10-2)35-21-19-33(23-26(35)5)28(7)34-20-22-36(27(6)24-34)43-38(41)32-17-13-30(14-18-32)29-11-15-31(16-12-29)37(40)42-25(3)4/h11-25,28H,9-10H2,1-8H3.
What are the key properties of [2-methyl-4-[1-[3-methyl-4-(3-methylpentan-3-yl)phenyl]ethyl]phenyl] 4-(4-propan-2-yloxycarbonylphenyl)benzoate?
[2-methyl-4-[1-[3-methyl-4-(3-methylpentan-3-yl)phenyl]ethyl]phenyl] 4-(4-propan-2-yloxycarbonylphenyl)benzoate has a molecular weight of 576.78 g/mol, XLogP of 9.98, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[1-[3-methyl-4-(3-methylpentan-3-yl)phenyl]ethyl]phenyl] 4-(4-propan-2-yloxycarbonylphenyl)benzoate is sourced from PubChem (CID 89190505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).