methyl 5-methyl-2-phenylbenzoate;5-methyl-2-phenylbenzoic acid

C29H26O4 — CID 70270036

IUPACmethyl 5-methyl-2-phenylbenzoate;5-methyl-2-phenylbenzoic acid
SMILESCOC(=O)c1cc(C)ccc1-c1ccccc1.Cc1ccc(-c2ccccc2)c(C(=O)O)c1
InChIInChI=1S/C15H14O2.C14H12O2/c1-11-8-9-13(12-6-4-3-5-7-12)14(10-11)15(16)17-2;1-10-7-8-12(13(9-10)14(15)16)11-5-3-2-4-6-11/h3-10H,1-2H3;2-9H,1H3,(H,15,16)
InChIKeyMMBPSQUGPNUXJS-UHFFFAOYSA-N
MW438.52 g/mol
LogP6.81
Rot. Bonds4

About methyl 5-methyl-2-phenylbenzoate;5-methyl-2-phenylbenzoic acid

methyl 5-methyl-2-phenylbenzoate;5-methyl-2-phenylbenzoic acid (PubChem CID 70270036) has the molecular formula C29H26O4 and a molecular weight of 438.52 g/mol. Its IUPAC name is methyl 5-methyl-2-phenylbenzoate;5-methyl-2-phenylbenzoic acid.

Molecular Properties

Compound Namemethyl 5-methyl-2-phenylbenzoate;5-methyl-2-phenylbenzoic acid
PubChem CID70270036
Molecular FormulaC29H26O4
Molecular Weight438.52 g/mol
Exact Mass438.18
IUPAC Namemethyl 5-methyl-2-phenylbenzoate;5-methyl-2-phenylbenzoic acid
SMILESCOC(=O)c1cc(C)ccc1-c1ccccc1.Cc1ccc(-c2ccccc2)c(C(=O)O)c1
InChIInChI=1S/C15H14O2.C14H12O2/c1-11-8-9-13(12-6-4-3-5-7-12)14(10-11)15(16)17-2;1-10-7-8-12(13(9-10)14(15)16)11-5-3-2-4-6-11/h3-10H,1-2H3;2-9H,1H3,(H,15,16)
InChIKeyMMBPSQUGPNUXJS-UHFFFAOYSA-N
XLogP6.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-methyl-2-(4-methylphenyl)benzoate
CID 22125905
N,5-dimethyl-2-phenylbenzamide
CID 154716266
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CID 11844440
2-(4-methoxy-3,5-dimethylphenyl)-5-methylbenzoic acid
CID 83068338
methyl 2-(furan-2-yl)-5-methylbenzoate
CID 168524395
methyl 2,5-dihydroxy-4-phenylbenzoate
CID 166444407
5-methyl-2-(4-methylphenyl)-N-phenylbenzamide
CID 173213744
methyl 5-formyl-4-methyl-2-phenylbenzoate
CID 174407984
2-(3-cyanophenyl)-5-methylbenzoic acid
CID 53225050
2-(2-bromophenyl)-5-methylbenzoic acid
CID 115503534
methyl 6-phenyl-2,3-dihydro-1H-indene-5-carboxylate
CID 132566202
methyl 5-methyl-2-phenylsulfanylbenzoate
CID 21481132

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-phenylbenzoate;5-methyl-2-phenylbenzoic acid?
The IUPAC name of methyl 5-methyl-2-phenylbenzoate;5-methyl-2-phenylbenzoic acid (CID 70270036) is methyl 5-methyl-2-phenylbenzoate;5-methyl-2-phenylbenzoic acid.
What is the SMILES notation for methyl 5-methyl-2-phenylbenzoate;5-methyl-2-phenylbenzoic acid?
The canonical SMILES for methyl 5-methyl-2-phenylbenzoate;5-methyl-2-phenylbenzoic acid is COC(=O)c1cc(C)ccc1-c1ccccc1.Cc1ccc(-c2ccccc2)c(C(=O)O)c1.
What is the InChIKey of methyl 5-methyl-2-phenylbenzoate;5-methyl-2-phenylbenzoic acid?
The InChIKey is MMBPSQUGPNUXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2.C14H12O2/c1-11-8-9-13(12-6-4-3-5-7-12)14(10-11)15(16)17-2;1-10-7-8-12(13(9-10)14(15)16)11-5-3-2-4-6-11/h3-10H,1-2H3;2-9H,1H3,(H,15,16).
What are the key properties of methyl 5-methyl-2-phenylbenzoate;5-methyl-2-phenylbenzoic acid?
methyl 5-methyl-2-phenylbenzoate;5-methyl-2-phenylbenzoic acid has a molecular weight of 438.52 g/mol, XLogP of 6.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-phenylbenzoate;5-methyl-2-phenylbenzoic acid is sourced from PubChem (CID 70270036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).