[4-[1-[4-[4-[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenoxy]-2,3,3-trimethylbutan-2-yl]oxyphenyl]-1-phenylethyl]phenyl] formate

C45H50O5 — CID 144772711

IUPAC[4-[1-[4-[4-[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenoxy]-2,3,3-trimethylbutan-2-yl]oxyphenyl]-1-phenylethyl]phenyl] formate
SMILESCc1cc(C(C)(C)c2ccc(OCC(C)(C)C(C)(C)Oc3ccc(C(C)(c4ccccc4)c4ccc(OC=O)cc4)cc3)c(C)c2)ccc1O
InChIInChI=1S/C45H50O5/c1-31-27-36(19-25-40(31)47)43(5,6)37-20-26-41(32(2)28-37)48-29-42(3,4)44(7,8)50-39-23-17-35(18-24-39)45(9,33-13-11-10-12-14-33)34-15-21-38(22-16-34)49-30-46/h10-28,30,47H,29H2,1-9H3
InChIKeyUPTLKGANQLSCRC-UHFFFAOYSA-N
MW670.89 g/mol
LogP10.49
Rot. Bonds13

About [4-[1-[4-[4-[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenoxy]-2,3,3-trimethylbutan-2-yl]oxyphenyl]-1-phenylethyl]phenyl] formate

[4-[1-[4-[4-[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenoxy]-2,3,3-trimethylbutan-2-yl]oxyphenyl]-1-phenylethyl]phenyl] formate (PubChem CID 144772711) has the molecular formula C45H50O5 and a molecular weight of 670.89 g/mol. Its IUPAC name is [4-[1-[4-[4-[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenoxy]-2,3,3-trimethylbutan-2-yl]oxyphenyl]-1-phenylethyl]phenyl] formate.

Molecular Properties

Compound Name[4-[1-[4-[4-[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenoxy]-2,3,3-trimethylbutan-2-yl]oxyphenyl]-1-phenylethyl]phenyl] formate
PubChem CID144772711
Molecular FormulaC45H50O5
Molecular Weight670.89 g/mol
Exact Mass670.37
IUPAC Name[4-[1-[4-[4-[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenoxy]-2,3,3-trimethylbutan-2-yl]oxyphenyl]-1-phenylethyl]phenyl] formate
SMILESCc1cc(C(C)(C)c2ccc(OCC(C)(C)C(C)(C)Oc3ccc(C(C)(c4ccccc4)c4ccc(OC=O)cc4)cc3)c(C)c2)ccc1O
InChIInChI=1S/C45H50O5/c1-31-27-36(19-25-40(31)47)43(5,6)37-20-26-41(32(2)28-37)48-29-42(3,4)44(7,8)50-39-23-17-35(18-24-39)45(9,33-13-11-10-12-14-33)34-15-21-38(22-16-34)49-30-46/h10-28,30,47H,29H2,1-9H3
InChIKeyUPTLKGANQLSCRC-UHFFFAOYSA-N
XLogP10.49
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.89
LogP ≤ 510.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [4-[1-[4-[4-[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenoxy]-2,3,3-trimethylbutan-2-yl]oxyphenyl]-1-phenylethyl]phenyl] formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-[4-[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenoxy]-2,3,3-trimethylbutan-2-yl]oxyphenyl]-1-phenylethyl]phenyl] formate?
The IUPAC name of [4-[1-[4-[4-[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenoxy]-2,3,3-trimethylbutan-2-yl]oxyphenyl]-1-phenylethyl]phenyl] formate (CID 144772711) is [4-[1-[4-[4-[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenoxy]-2,3,3-trimethylbutan-2-yl]oxyphenyl]-1-phenylethyl]phenyl] formate.
What is the SMILES notation for [4-[1-[4-[4-[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenoxy]-2,3,3-trimethylbutan-2-yl]oxyphenyl]-1-phenylethyl]phenyl] formate?
The canonical SMILES for [4-[1-[4-[4-[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenoxy]-2,3,3-trimethylbutan-2-yl]oxyphenyl]-1-phenylethyl]phenyl] formate is Cc1cc(C(C)(C)c2ccc(OCC(C)(C)C(C)(C)Oc3ccc(C(C)(c4ccccc4)c4ccc(OC=O)cc4)cc3)c(C)c2)ccc1O.
What is the InChIKey of [4-[1-[4-[4-[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenoxy]-2,3,3-trimethylbutan-2-yl]oxyphenyl]-1-phenylethyl]phenyl] formate?
The InChIKey is UPTLKGANQLSCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50O5/c1-31-27-36(19-25-40(31)47)43(5,6)37-20-26-41(32(2)28-37)48-29-42(3,4)44(7,8)50-39-23-17-35(18-24-39)45(9,33-13-11-10-12-14-33)34-15-21-38(22-16-34)49-30-46/h10-28,30,47H,29H2,1-9H3.
What are the key properties of [4-[1-[4-[4-[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenoxy]-2,3,3-trimethylbutan-2-yl]oxyphenyl]-1-phenylethyl]phenyl] formate?
[4-[1-[4-[4-[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenoxy]-2,3,3-trimethylbutan-2-yl]oxyphenyl]-1-phenylethyl]phenyl] formate has a molecular weight of 670.89 g/mol, XLogP of 10.49, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-[4-[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenoxy]-2,3,3-trimethylbutan-2-yl]oxyphenyl]-1-phenylethyl]phenyl] formate is sourced from PubChem (CID 144772711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).