[4-[[4-[2,2-dimethyl-5-phenyl-7-(4-prop-1-ynylphenyl)octan-3-yl]phenyl]methoxy]phenyl]methyl acetate

C41H46O3 — CID 22952737

IUPAC[4-[[4-[2,2-dimethyl-5-phenyl-7-(4-prop-1-ynylphenyl)octan-3-yl]phenyl]methoxy]phenyl]methyl acetate
SMILESCC#Cc1ccc(C(C)CC(CC(c2ccc(COc3ccc(COC(C)=O)cc3)cc2)C(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C41H46O3/c1-7-11-32-14-20-35(21-15-32)30(2)26-38(36-12-9-8-10-13-36)27-40(41(4,5)6)37-22-16-33(17-23-37)29-44-39-24-18-34(19-25-39)28-43-31(3)42/h8-10,12-25,30,38,40H,26-29H2,1-6H3
InChIKeyHCBCQOLKORLOFF-UHFFFAOYSA-N
MW586.82 g/mol
LogP10.20
Rot. Bonds12

About [4-[[4-[2,2-dimethyl-5-phenyl-7-(4-prop-1-ynylphenyl)octan-3-yl]phenyl]methoxy]phenyl]methyl acetate

[4-[[4-[2,2-dimethyl-5-phenyl-7-(4-prop-1-ynylphenyl)octan-3-yl]phenyl]methoxy]phenyl]methyl acetate (PubChem CID 22952737) has the molecular formula C41H46O3 and a molecular weight of 586.82 g/mol. Its IUPAC name is [4-[[4-[2,2-dimethyl-5-phenyl-7-(4-prop-1-ynylphenyl)octan-3-yl]phenyl]methoxy]phenyl]methyl acetate.

Molecular Properties

Compound Name[4-[[4-[2,2-dimethyl-5-phenyl-7-(4-prop-1-ynylphenyl)octan-3-yl]phenyl]methoxy]phenyl]methyl acetate
PubChem CID22952737
Molecular FormulaC41H46O3
Molecular Weight586.82 g/mol
Exact Mass586.34
IUPAC Name[4-[[4-[2,2-dimethyl-5-phenyl-7-(4-prop-1-ynylphenyl)octan-3-yl]phenyl]methoxy]phenyl]methyl acetate
SMILESCC#Cc1ccc(C(C)CC(CC(c2ccc(COc3ccc(COC(C)=O)cc3)cc2)C(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C41H46O3/c1-7-11-32-14-20-35(21-15-32)30(2)26-38(36-12-9-8-10-13-36)27-40(41(4,5)6)37-22-16-33(17-23-37)29-44-39-24-18-34(19-25-39)28-43-31(3)42/h8-10,12-25,30,38,40H,26-29H2,1-6H3
InChIKeyHCBCQOLKORLOFF-UHFFFAOYSA-N
XLogP10.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.82
LogP ≤ 510.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-[[4-[2,2-dimethyl-5-phenyl-7-(4-prop-1-ynylphenyl)octan-3-yl]phenyl]methoxy]phenyl]methyl acetate with MolForge

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Related Compounds

1-(chloromethyl)-4-[7-(4-iodophenyl)-2,2-dimethyl-5-phenyloctan-3-yl]benzene
CID 20677144
[4-[(2S)-1-acetyloxypropan-2-yl]phenyl]methyl acetate
CID 10060659
(3R)-3-hydroxy-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 96839766
(4-phenylmethoxyphenyl)methyl 2,2-dimethylpropanoate
CID 70968645
1-(4,4-dimethylpentan-2-yl)-4-phenylmethoxybenzene
CID 23566423
[4-[2-(4-hydroxyphenyl)-6-phenyloctan-4-yl]phenyl] 2,2-dimethylpropanoate
CID 54232468
[(2S)-2-phenylpropyl] acetate
CID 10261650
1-chloro-3-methyl-4-(4-phenylmethoxyphenyl)butan-2-one
CID 90999211
(1S)-2,2-dimethyl-1-(4-phenylmethoxyphenyl)propan-1-amine;hydrochloride
CID 171243441
(2S)-2-amino-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 14019806
1-butan-2-yl-4-(phenoxymethyl)benzene
CID 59819141
4-[[4-[5-(4-hydroxyphenyl)-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-yl]phenyl]methoxy]benzenesulfonic acid
CID 177097782

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[2,2-dimethyl-5-phenyl-7-(4-prop-1-ynylphenyl)octan-3-yl]phenyl]methoxy]phenyl]methyl acetate?
The IUPAC name of [4-[[4-[2,2-dimethyl-5-phenyl-7-(4-prop-1-ynylphenyl)octan-3-yl]phenyl]methoxy]phenyl]methyl acetate (CID 22952737) is [4-[[4-[2,2-dimethyl-5-phenyl-7-(4-prop-1-ynylphenyl)octan-3-yl]phenyl]methoxy]phenyl]methyl acetate.
What is the SMILES notation for [4-[[4-[2,2-dimethyl-5-phenyl-7-(4-prop-1-ynylphenyl)octan-3-yl]phenyl]methoxy]phenyl]methyl acetate?
The canonical SMILES for [4-[[4-[2,2-dimethyl-5-phenyl-7-(4-prop-1-ynylphenyl)octan-3-yl]phenyl]methoxy]phenyl]methyl acetate is CC#Cc1ccc(C(C)CC(CC(c2ccc(COc3ccc(COC(C)=O)cc3)cc2)C(C)(C)C)c2ccccc2)cc1.
What is the InChIKey of [4-[[4-[2,2-dimethyl-5-phenyl-7-(4-prop-1-ynylphenyl)octan-3-yl]phenyl]methoxy]phenyl]methyl acetate?
The InChIKey is HCBCQOLKORLOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46O3/c1-7-11-32-14-20-35(21-15-32)30(2)26-38(36-12-9-8-10-13-36)27-40(41(4,5)6)37-22-16-33(17-23-37)29-44-39-24-18-34(19-25-39)28-43-31(3)42/h8-10,12-25,30,38,40H,26-29H2,1-6H3.
What are the key properties of [4-[[4-[2,2-dimethyl-5-phenyl-7-(4-prop-1-ynylphenyl)octan-3-yl]phenyl]methoxy]phenyl]methyl acetate?
[4-[[4-[2,2-dimethyl-5-phenyl-7-(4-prop-1-ynylphenyl)octan-3-yl]phenyl]methoxy]phenyl]methyl acetate has a molecular weight of 586.82 g/mol, XLogP of 10.20, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[2,2-dimethyl-5-phenyl-7-(4-prop-1-ynylphenyl)octan-3-yl]phenyl]methoxy]phenyl]methyl acetate is sourced from PubChem (CID 22952737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).