2-(6,8-dimethyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid

C18H18O3 — CID 82047618

IUPAC2-(6,8-dimethyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid
SMILESCc1cc(C)c2c(c1)CCC(c1ccccc1C(=O)O)O2
InChIInChI=1S/C18H18O3/c1-11-9-12(2)17-13(10-11)7-8-16(21-17)14-5-3-4-6-15(14)18(19)20/h3-6,9-10,16H,7-8H2,1-2H3,(H,19,20)
InChIKeyDUXXPDNKDHGMJK-UHFFFAOYSA-N
MW282.34 g/mol
LogP4.07
Rot. Bonds2

About 2-(6,8-dimethyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid

2-(6,8-dimethyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid (PubChem CID 82047618) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-(6,8-dimethyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid.

Molecular Properties

Compound Name2-(6,8-dimethyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid
PubChem CID82047618
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name2-(6,8-dimethyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid
SMILESCc1cc(C)c2c(c1)CCC(c1ccccc1C(=O)O)O2
InChIInChI=1S/C18H18O3/c1-11-9-12(2)17-13(10-11)7-8-16(21-17)14-5-3-4-6-15(14)18(19)20/h3-6,9-10,16H,7-8H2,1-2H3,(H,19,20)
InChIKeyDUXXPDNKDHGMJK-UHFFFAOYSA-N
XLogP4.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(6,8-dimethyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid?
The IUPAC name of 2-(6,8-dimethyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid (CID 82047618) is 2-(6,8-dimethyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid.
What is the SMILES notation for 2-(6,8-dimethyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid?
The canonical SMILES for 2-(6,8-dimethyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid is Cc1cc(C)c2c(c1)CCC(c1ccccc1C(=O)O)O2.
What is the InChIKey of 2-(6,8-dimethyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid?
The InChIKey is DUXXPDNKDHGMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-11-9-12(2)17-13(10-11)7-8-16(21-17)14-5-3-4-6-15(14)18(19)20/h3-6,9-10,16H,7-8H2,1-2H3,(H,19,20).
What are the key properties of 2-(6,8-dimethyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid?
2-(6,8-dimethyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid has a molecular weight of 282.34 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,8-dimethyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid is sourced from PubChem (CID 82047618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).