[2-methyl-4-[9-[3-methyl-4-(3-methylhexan-3-yloxy)phenyl]fluoren-9-yl]phenyl] 2-methylpropanoate

C38H42O3 — CID 66810086

IUPAC[2-methyl-4-[9-[3-methyl-4-(3-methylhexan-3-yloxy)phenyl]fluoren-9-yl]phenyl] 2-methylpropanoate
SMILESCCCC(C)(CC)Oc1ccc(C2(c3ccc(OC(=O)C(C)C)c(C)c3)c3ccccc3-c3ccccc32)cc1C
InChIInChI=1S/C38H42O3/c1-8-22-37(7,9-2)41-35-21-19-29(24-27(35)6)38(28-18-20-34(26(5)23-28)40-36(39)25(3)4)32-16-12-10-14-30(32)31-15-11-13-17-33(31)38/h10-21,23-25H,8-9,22H2,1-7H3
InChIKeyWWTYVDFWOCCUBQ-UHFFFAOYSA-N
MW546.75 g/mol
LogP9.58
Rot. Bonds9

About [2-methyl-4-[9-[3-methyl-4-(3-methylhexan-3-yloxy)phenyl]fluoren-9-yl]phenyl] 2-methylpropanoate

[2-methyl-4-[9-[3-methyl-4-(3-methylhexan-3-yloxy)phenyl]fluoren-9-yl]phenyl] 2-methylpropanoate (PubChem CID 66810086) has the molecular formula C38H42O3 and a molecular weight of 546.75 g/mol. Its IUPAC name is [2-methyl-4-[9-[3-methyl-4-(3-methylhexan-3-yloxy)phenyl]fluoren-9-yl]phenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-methyl-4-[9-[3-methyl-4-(3-methylhexan-3-yloxy)phenyl]fluoren-9-yl]phenyl] 2-methylpropanoate
PubChem CID66810086
Molecular FormulaC38H42O3
Molecular Weight546.75 g/mol
Exact Mass546.31
IUPAC Name[2-methyl-4-[9-[3-methyl-4-(3-methylhexan-3-yloxy)phenyl]fluoren-9-yl]phenyl] 2-methylpropanoate
SMILESCCCC(C)(CC)Oc1ccc(C2(c3ccc(OC(=O)C(C)C)c(C)c3)c3ccccc3-c3ccccc32)cc1C
InChIInChI=1S/C38H42O3/c1-8-22-37(7,9-2)41-35-21-19-29(24-27(35)6)38(28-18-20-34(26(5)23-28)40-36(39)25(3)4)32-16-12-10-14-30(32)31-15-11-13-17-33(31)38/h10-21,23-25H,8-9,22H2,1-7H3
InChIKeyWWTYVDFWOCCUBQ-UHFFFAOYSA-N
XLogP9.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.75
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[9-[3-methyl-4-(3-methylhexan-3-yloxy)phenyl]fluoren-9-yl]phenyl] 2-methylpropanoate?
The IUPAC name of [2-methyl-4-[9-[3-methyl-4-(3-methylhexan-3-yloxy)phenyl]fluoren-9-yl]phenyl] 2-methylpropanoate (CID 66810086) is [2-methyl-4-[9-[3-methyl-4-(3-methylhexan-3-yloxy)phenyl]fluoren-9-yl]phenyl] 2-methylpropanoate.
What is the SMILES notation for [2-methyl-4-[9-[3-methyl-4-(3-methylhexan-3-yloxy)phenyl]fluoren-9-yl]phenyl] 2-methylpropanoate?
The canonical SMILES for [2-methyl-4-[9-[3-methyl-4-(3-methylhexan-3-yloxy)phenyl]fluoren-9-yl]phenyl] 2-methylpropanoate is CCCC(C)(CC)Oc1ccc(C2(c3ccc(OC(=O)C(C)C)c(C)c3)c3ccccc3-c3ccccc32)cc1C.
What is the InChIKey of [2-methyl-4-[9-[3-methyl-4-(3-methylhexan-3-yloxy)phenyl]fluoren-9-yl]phenyl] 2-methylpropanoate?
The InChIKey is WWTYVDFWOCCUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42O3/c1-8-22-37(7,9-2)41-35-21-19-29(24-27(35)6)38(28-18-20-34(26(5)23-28)40-36(39)25(3)4)32-16-12-10-14-30(32)31-15-11-13-17-33(31)38/h10-21,23-25H,8-9,22H2,1-7H3.
What are the key properties of [2-methyl-4-[9-[3-methyl-4-(3-methylhexan-3-yloxy)phenyl]fluoren-9-yl]phenyl] 2-methylpropanoate?
[2-methyl-4-[9-[3-methyl-4-(3-methylhexan-3-yloxy)phenyl]fluoren-9-yl]phenyl] 2-methylpropanoate has a molecular weight of 546.75 g/mol, XLogP of 9.58, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[9-[3-methyl-4-(3-methylhexan-3-yloxy)phenyl]fluoren-9-yl]phenyl] 2-methylpropanoate is sourced from PubChem (CID 66810086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).