methyl 4-(3-phenyl-3H-inden-1-yl)benzoate

C23H18O2 — CID 135027301

IUPACmethyl 4-(3-phenyl-3H-inden-1-yl)benzoate
SMILESCOC(=O)c1ccc(C2=CC(c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C23H18O2/c1-25-23(24)18-13-11-17(12-14-18)22-15-21(16-7-3-2-4-8-16)19-9-5-6-10-20(19)22/h2-15,21H,1H3
InChIKeyNANAKLUOCILOFJ-UHFFFAOYSA-N
MW326.40 g/mol
LogP5.05
Rot. Bonds3

About methyl 4-(3-phenyl-3H-inden-1-yl)benzoate

methyl 4-(3-phenyl-3H-inden-1-yl)benzoate (PubChem CID 135027301) has the molecular formula C23H18O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is methyl 4-(3-phenyl-3H-inden-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-phenyl-3H-inden-1-yl)benzoate
PubChem CID135027301
Molecular FormulaC23H18O2
Molecular Weight326.40 g/mol
Exact Mass326.13
IUPAC Namemethyl 4-(3-phenyl-3H-inden-1-yl)benzoate
SMILESCOC(=O)c1ccc(C2=CC(c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C23H18O2/c1-25-23(24)18-13-11-17(12-14-18)22-15-21(16-7-3-2-4-8-16)19-9-5-6-10-20(19)22/h2-15,21H,1H3
InChIKeyNANAKLUOCILOFJ-UHFFFAOYSA-N
XLogP5.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.40
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-(2-hydroxyphenyl)benzoate
CID 4564856
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CID 157228504
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
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methyl benzoate;hydrate
CID 141218240
(E)-3-[2-(4-methoxycarbonylphenyl)phenyl]-2-methylprop-2-enoic acid
CID 170873514
methanol;methyl 4-methylbenzoate;toluene
CID 142226695
methyl 4-(4-phenylphenoxy)benzoate
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methyl 4-(2-phenylphenoxy)sulfonylbenzoate
CID 26526975
methyl 4-[2-(2-methoxyethoxy)phenyl]benzoate
CID 67257428
ethane;methoxymethane;methyl benzoate
CID 90999424
methyl 4-(4,4-dimethyl-5-phenylpyrazol-3-yl)benzoate
CID 10780981

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-phenyl-3H-inden-1-yl)benzoate?
The IUPAC name of methyl 4-(3-phenyl-3H-inden-1-yl)benzoate (CID 135027301) is methyl 4-(3-phenyl-3H-inden-1-yl)benzoate.
What is the SMILES notation for methyl 4-(3-phenyl-3H-inden-1-yl)benzoate?
The canonical SMILES for methyl 4-(3-phenyl-3H-inden-1-yl)benzoate is COC(=O)c1ccc(C2=CC(c3ccccc3)c3ccccc32)cc1.
What is the InChIKey of methyl 4-(3-phenyl-3H-inden-1-yl)benzoate?
The InChIKey is NANAKLUOCILOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O2/c1-25-23(24)18-13-11-17(12-14-18)22-15-21(16-7-3-2-4-8-16)19-9-5-6-10-20(19)22/h2-15,21H,1H3.
What are the key properties of methyl 4-(3-phenyl-3H-inden-1-yl)benzoate?
methyl 4-(3-phenyl-3H-inden-1-yl)benzoate has a molecular weight of 326.40 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-phenyl-3H-inden-1-yl)benzoate is sourced from PubChem (CID 135027301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).