methyl 4-[4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)-5-hydroxypentoxy]benzoate

C27H29ClO4 — CID 90330910

IUPACmethyl 4-[4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)-5-hydroxypentoxy]benzoate
SMILESCOC(=O)c1ccc(OCCCC(c2cccc(Cl)c2)C(O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C27H29ClO4/c1-18-9-10-22(16-19(18)2)26(29)25(21-6-4-7-23(28)17-21)8-5-15-32-24-13-11-20(12-14-24)27(30)31-3/h4,6-7,9-14,16-17,25-26,29H,5,8,15H2,1-3H3
InChIKeyYJOVPFYHTRVSSR-UHFFFAOYSA-N
MW452.98 g/mol
LogP6.42
Rot. Bonds9

About methyl 4-[4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)-5-hydroxypentoxy]benzoate

methyl 4-[4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)-5-hydroxypentoxy]benzoate (PubChem CID 90330910) has the molecular formula C27H29ClO4 and a molecular weight of 452.98 g/mol. Its IUPAC name is methyl 4-[4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)-5-hydroxypentoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)-5-hydroxypentoxy]benzoate
PubChem CID90330910
Molecular FormulaC27H29ClO4
Molecular Weight452.98 g/mol
Exact Mass452.18
IUPAC Namemethyl 4-[4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)-5-hydroxypentoxy]benzoate
SMILESCOC(=O)c1ccc(OCCCC(c2cccc(Cl)c2)C(O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C27H29ClO4/c1-18-9-10-22(16-19(18)2)26(29)25(21-6-4-7-23(28)17-21)8-5-15-32-24-13-11-20(12-14-24)27(30)31-3/h4,6-7,9-14,16-17,25-26,29H,5,8,15H2,1-3H3
InChIKeyYJOVPFYHTRVSSR-UHFFFAOYSA-N
XLogP6.42
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.98
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)-5-hydroxypentoxy]benzoate with MolForge

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Related Compounds

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ethyl 4-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethoxy]benzoate
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methyl 4-[2-[(4-chlorobenzoyl)amino]ethoxy]benzoate
CID 14097617
N-[2-(3-chlorophenyl)-2-hydroxyethyl]-4-(4-ethoxyphenyl)-4-oxobutanamide
CID 42959835
2-(3-chlorophenyl)-5-phenoxypentanoic acid
CID 79431082
4-(4-chlorophenoxy)-N-[1-(3,4-dimethylphenyl)ethyl]butanamide
CID 132652702
4-[5-(4-butylphenoxy)-2-(3-chlorophenyl)pentyl]-1,2-dimethylbenzene
CID 123635712
4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-hydroxypentanoic acid
CID 67999647
methyl 3-(1,2,3-trihydroxypropyl)benzoate
CID 170818132
1-[1-(3-chlorophenyl)ethylamino]-3-(3,4-dimethylphenoxy)propan-2-ol
CID 138960435
methyl 4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]benzoate;hydrochloride
CID 44522674

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)-5-hydroxypentoxy]benzoate?
The IUPAC name of methyl 4-[4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)-5-hydroxypentoxy]benzoate (CID 90330910) is methyl 4-[4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)-5-hydroxypentoxy]benzoate.
What is the SMILES notation for methyl 4-[4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)-5-hydroxypentoxy]benzoate?
The canonical SMILES for methyl 4-[4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)-5-hydroxypentoxy]benzoate is COC(=O)c1ccc(OCCCC(c2cccc(Cl)c2)C(O)c2ccc(C)c(C)c2)cc1.
What is the InChIKey of methyl 4-[4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)-5-hydroxypentoxy]benzoate?
The InChIKey is YJOVPFYHTRVSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClO4/c1-18-9-10-22(16-19(18)2)26(29)25(21-6-4-7-23(28)17-21)8-5-15-32-24-13-11-20(12-14-24)27(30)31-3/h4,6-7,9-14,16-17,25-26,29H,5,8,15H2,1-3H3.
What are the key properties of methyl 4-[4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)-5-hydroxypentoxy]benzoate?
methyl 4-[4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)-5-hydroxypentoxy]benzoate has a molecular weight of 452.98 g/mol, XLogP of 6.42, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)-5-hydroxypentoxy]benzoate is sourced from PubChem (CID 90330910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).