methyl 4-[5-(3-chlorophenyl)pentoxymethyl]-2-(2-methylphenyl)benzoate

C27H29ClO3 — CID 70224929

IUPACmethyl 4-[5-(3-chlorophenyl)pentoxymethyl]-2-(2-methylphenyl)benzoate
SMILESCOC(=O)c1ccc(COCCCCCc2cccc(Cl)c2)cc1-c1ccccc1C
InChIInChI=1S/C27H29ClO3/c1-20-9-5-6-13-24(20)26-18-22(14-15-25(26)27(29)30-2)19-31-16-7-3-4-10-21-11-8-12-23(28)17-21/h5-6,8-9,11-15,17-18H,3-4,7,10,16,19H2,1-2H3
InChIKeyTZWPHESFAKNOHU-UHFFFAOYSA-N
MW436.98 g/mol
LogP7.03
Rot. Bonds10

About methyl 4-[5-(3-chlorophenyl)pentoxymethyl]-2-(2-methylphenyl)benzoate

methyl 4-[5-(3-chlorophenyl)pentoxymethyl]-2-(2-methylphenyl)benzoate (PubChem CID 70224929) has the molecular formula C27H29ClO3 and a molecular weight of 436.98 g/mol. Its IUPAC name is methyl 4-[5-(3-chlorophenyl)pentoxymethyl]-2-(2-methylphenyl)benzoate.

Molecular Properties

Compound Namemethyl 4-[5-(3-chlorophenyl)pentoxymethyl]-2-(2-methylphenyl)benzoate
PubChem CID70224929
Molecular FormulaC27H29ClO3
Molecular Weight436.98 g/mol
Exact Mass436.18
IUPAC Namemethyl 4-[5-(3-chlorophenyl)pentoxymethyl]-2-(2-methylphenyl)benzoate
SMILESCOC(=O)c1ccc(COCCCCCc2cccc(Cl)c2)cc1-c1ccccc1C
InChIInChI=1S/C27H29ClO3/c1-20-9-5-6-13-24(20)26-18-22(14-15-25(26)27(29)30-2)19-31-16-7-3-4-10-21-11-8-12-23(28)17-21/h5-6,8-9,11-15,17-18H,3-4,7,10,16,19H2,1-2H3
InChIKeyTZWPHESFAKNOHU-UHFFFAOYSA-N
XLogP7.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.98
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-(3-fluorophenyl)ethoxymethyl]-2-(2-methylphenyl)benzoate
CID 59948421
methyl 2-(2-methylphenyl)-4-(3-oxopropyl)benzoate
CID 57234308
methyl 4-[[1-(3-chlorophenyl)-3-cyclohexylpropoxy]methyl]-2-(2-methylphenyl)benzoate
CID 59949296
methyl 4-[3-(dibutylamino)-3-oxopropyl]-2-(2-methylphenyl)benzoate
CID 20699864
ethyl 2-[4-[(3-chlorophenyl)methoxy]butyl]-1-methylpyrrole-3-carboxylate
CID 168947372
methyl 4-butoxy-2-(2-methylphenyl)benzoate
CID 139771963
methyl 4-[[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate
CID 59949039
methyl N-[2-[(3-chlorophenyl)methoxy]ethyl]carbamate
CID 14496167
methyl 5-chloro-2-(2-phenylmethoxyacetyl)benzoate
CID 146010495
methyl 2-fluoro-4-(heptoxymethyl)benzoate
CID 106698328
methyl 4-[[(2R)-1-cyclohexylhexan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate
CID 59949640
methyl 2-amino-5-[(3-chlorophenyl)methoxy]-3-methylbenzoate
CID 63552597

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(3-chlorophenyl)pentoxymethyl]-2-(2-methylphenyl)benzoate?
The IUPAC name of methyl 4-[5-(3-chlorophenyl)pentoxymethyl]-2-(2-methylphenyl)benzoate (CID 70224929) is methyl 4-[5-(3-chlorophenyl)pentoxymethyl]-2-(2-methylphenyl)benzoate.
What is the SMILES notation for methyl 4-[5-(3-chlorophenyl)pentoxymethyl]-2-(2-methylphenyl)benzoate?
The canonical SMILES for methyl 4-[5-(3-chlorophenyl)pentoxymethyl]-2-(2-methylphenyl)benzoate is COC(=O)c1ccc(COCCCCCc2cccc(Cl)c2)cc1-c1ccccc1C.
What is the InChIKey of methyl 4-[5-(3-chlorophenyl)pentoxymethyl]-2-(2-methylphenyl)benzoate?
The InChIKey is TZWPHESFAKNOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClO3/c1-20-9-5-6-13-24(20)26-18-22(14-15-25(26)27(29)30-2)19-31-16-7-3-4-10-21-11-8-12-23(28)17-21/h5-6,8-9,11-15,17-18H,3-4,7,10,16,19H2,1-2H3.
What are the key properties of methyl 4-[5-(3-chlorophenyl)pentoxymethyl]-2-(2-methylphenyl)benzoate?
methyl 4-[5-(3-chlorophenyl)pentoxymethyl]-2-(2-methylphenyl)benzoate has a molecular weight of 436.98 g/mol, XLogP of 7.03, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(3-chlorophenyl)pentoxymethyl]-2-(2-methylphenyl)benzoate is sourced from PubChem (CID 70224929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).