3-[2-methyl-2-[(2-methylphenyl)methyl]-3,4-dihydrochromen-8-yl]benzoic acid

C25H24O3 — CID 132765482

IUPAC3-[2-methyl-2-[(2-methylphenyl)methyl]-3,4-dihydrochromen-8-yl]benzoic acid
SMILESCc1ccccc1CC1(C)CCc2cccc(-c3cccc(C(=O)O)c3)c2O1
InChIInChI=1S/C25H24O3/c1-17-7-3-4-8-21(17)16-25(2)14-13-18-9-6-12-22(23(18)28-25)19-10-5-11-20(15-19)24(26)27/h3-12,15H,13-14,16H2,1-2H3,(H,26,27)
InChIKeyYKGQRUORGUQSIC-UHFFFAOYSA-N
MW372.46 g/mol
LogP5.69
Rot. Bonds4

About 3-[2-methyl-2-[(2-methylphenyl)methyl]-3,4-dihydrochromen-8-yl]benzoic acid

3-[2-methyl-2-[(2-methylphenyl)methyl]-3,4-dihydrochromen-8-yl]benzoic acid (PubChem CID 132765482) has the molecular formula C25H24O3 and a molecular weight of 372.46 g/mol. Its IUPAC name is 3-[2-methyl-2-[(2-methylphenyl)methyl]-3,4-dihydrochromen-8-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-methyl-2-[(2-methylphenyl)methyl]-3,4-dihydrochromen-8-yl]benzoic acid
PubChem CID132765482
Molecular FormulaC25H24O3
Molecular Weight372.46 g/mol
Exact Mass372.17
IUPAC Name3-[2-methyl-2-[(2-methylphenyl)methyl]-3,4-dihydrochromen-8-yl]benzoic acid
SMILESCc1ccccc1CC1(C)CCc2cccc(-c3cccc(C(=O)O)c3)c2O1
InChIInChI=1S/C25H24O3/c1-17-7-3-4-8-21(17)16-25(2)14-13-18-9-6-12-22(23(18)28-25)19-10-5-11-20(15-19)24(26)27/h3-12,15H,13-14,16H2,1-2H3,(H,26,27)
InChIKeyYKGQRUORGUQSIC-UHFFFAOYSA-N
XLogP5.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.46
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-2-[(2-methylphenyl)methyl]-3,4-dihydrochromen-8-yl]benzoic acid?
The IUPAC name of 3-[2-methyl-2-[(2-methylphenyl)methyl]-3,4-dihydrochromen-8-yl]benzoic acid (CID 132765482) is 3-[2-methyl-2-[(2-methylphenyl)methyl]-3,4-dihydrochromen-8-yl]benzoic acid.
What is the SMILES notation for 3-[2-methyl-2-[(2-methylphenyl)methyl]-3,4-dihydrochromen-8-yl]benzoic acid?
The canonical SMILES for 3-[2-methyl-2-[(2-methylphenyl)methyl]-3,4-dihydrochromen-8-yl]benzoic acid is Cc1ccccc1CC1(C)CCc2cccc(-c3cccc(C(=O)O)c3)c2O1.
What is the InChIKey of 3-[2-methyl-2-[(2-methylphenyl)methyl]-3,4-dihydrochromen-8-yl]benzoic acid?
The InChIKey is YKGQRUORGUQSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O3/c1-17-7-3-4-8-21(17)16-25(2)14-13-18-9-6-12-22(23(18)28-25)19-10-5-11-20(15-19)24(26)27/h3-12,15H,13-14,16H2,1-2H3,(H,26,27).
What are the key properties of 3-[2-methyl-2-[(2-methylphenyl)methyl]-3,4-dihydrochromen-8-yl]benzoic acid?
3-[2-methyl-2-[(2-methylphenyl)methyl]-3,4-dihydrochromen-8-yl]benzoic acid has a molecular weight of 372.46 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-2-[(2-methylphenyl)methyl]-3,4-dihydrochromen-8-yl]benzoic acid is sourced from PubChem (CID 132765482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).