[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] heptanoate

C27H29ClO2 — CID 59409015

IUPAC[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] heptanoate
SMILESCCCCCCC(=O)OC(c1ccccc1)(c1ccc(C)cc1)c1ccccc1Cl
InChIInChI=1S/C27H29ClO2/c1-3-4-5-9-16-26(29)30-27(22-12-7-6-8-13-22,23-19-17-21(2)18-20-23)24-14-10-11-15-25(24)28/h6-8,10-15,17-20H,3-5,9,16H2,1-2H3
InChIKeyDVSHRAWDAXSGTQ-UHFFFAOYSA-N
MW420.98 g/mol
LogP7.45
Rot. Bonds9

About [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] heptanoate

[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] heptanoate (PubChem CID 59409015) has the molecular formula C27H29ClO2 and a molecular weight of 420.98 g/mol. Its IUPAC name is [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] heptanoate.

Molecular Properties

Compound Name[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] heptanoate
PubChem CID59409015
Molecular FormulaC27H29ClO2
Molecular Weight420.98 g/mol
Exact Mass420.19
IUPAC Name[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] heptanoate
SMILESCCCCCCC(=O)OC(c1ccccc1)(c1ccc(C)cc1)c1ccccc1Cl
InChIInChI=1S/C27H29ClO2/c1-3-4-5-9-16-26(29)30-27(22-12-7-6-8-13-22,23-19-17-21(2)18-20-23)24-14-10-11-15-25(24)28/h6-8,10-15,17-20H,3-5,9,16H2,1-2H3
InChIKeyDVSHRAWDAXSGTQ-UHFFFAOYSA-N
XLogP7.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.98
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

trityl hexadecanoate
CID 142645574
1-O-tert-butyl 4-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] butanedioate;tert-butyl 4-oxohexanoate;2,2-dimethylbutane;2,2-dimethylhexane;methane
CID 158416157
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-aminopropanoate
CID 21037585
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 168737401
[(2-chlorophenyl)-diphenylmethyl] 2-cyanoacetate
CID 57465007
1-chloro-2-[chloro-(4-methylphenyl)-phenylmethyl]benzene;[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] pentanoate;N-ethyl-N-propan-2-ylpropan-2-amine;bis(9H-fluoren-9-ylmethyl carbamate);pentanoic acid
CID 161048699
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
CID 51341072
21-O-tert-butyl 1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxohenicosanedioate
CID 158822158
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-[[(2S)-3-methyl-2-(propylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoate
CID 167327446
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentyl]acetate
CID 170523615
[(2-chlorophenyl)-phenyl-(4-propylphenyl)methyl] 2-amino-3-sulfanylpropanoate
CID 155745443
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoate
CID 51341091

Frequently Asked Questions

What is the IUPAC name of [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] heptanoate?
The IUPAC name of [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] heptanoate (CID 59409015) is [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] heptanoate.
What is the SMILES notation for [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] heptanoate?
The canonical SMILES for [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] heptanoate is CCCCCCC(=O)OC(c1ccccc1)(c1ccc(C)cc1)c1ccccc1Cl.
What is the InChIKey of [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] heptanoate?
The InChIKey is DVSHRAWDAXSGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClO2/c1-3-4-5-9-16-26(29)30-27(22-12-7-6-8-13-22,23-19-17-21(2)18-20-23)24-14-10-11-15-25(24)28/h6-8,10-15,17-20H,3-5,9,16H2,1-2H3.
What are the key properties of [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] heptanoate?
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] heptanoate has a molecular weight of 420.98 g/mol, XLogP of 7.45, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] heptanoate is sourced from PubChem (CID 59409015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).