3-(3,4-dihydro-2H-chromen-8-yl)-5-methylbenzoic acid

C17H16O3 — CID 114746382

IUPAC3-(3,4-dihydro-2H-chromen-8-yl)-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(-c2cccc3c2OCCC3)c1
InChIInChI=1S/C17H16O3/c1-11-8-13(10-14(9-11)17(18)19)15-6-2-4-12-5-3-7-20-16(12)15/h2,4,6,8-10H,3,5,7H2,1H3,(H,18,19)
InChIKeyCKUWHWUGUBXRDQ-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.69
Rot. Bonds2

About 3-(3,4-dihydro-2H-chromen-8-yl)-5-methylbenzoic acid

3-(3,4-dihydro-2H-chromen-8-yl)-5-methylbenzoic acid (PubChem CID 114746382) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-chromen-8-yl)-5-methylbenzoic acid.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-chromen-8-yl)-5-methylbenzoic acid
PubChem CID114746382
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name3-(3,4-dihydro-2H-chromen-8-yl)-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(-c2cccc3c2OCCC3)c1
InChIInChI=1S/C17H16O3/c1-11-8-13(10-14(9-11)17(18)19)15-6-2-4-12-5-3-7-20-16(12)15/h2,4,6,8-10H,3,5,7H2,1H3,(H,18,19)
InChIKeyCKUWHWUGUBXRDQ-UHFFFAOYSA-N
XLogP3.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-chromen-8-yl)-5-methylbenzoic acid?
The IUPAC name of 3-(3,4-dihydro-2H-chromen-8-yl)-5-methylbenzoic acid (CID 114746382) is 3-(3,4-dihydro-2H-chromen-8-yl)-5-methylbenzoic acid.
What is the SMILES notation for 3-(3,4-dihydro-2H-chromen-8-yl)-5-methylbenzoic acid?
The canonical SMILES for 3-(3,4-dihydro-2H-chromen-8-yl)-5-methylbenzoic acid is Cc1cc(C(=O)O)cc(-c2cccc3c2OCCC3)c1.
What is the InChIKey of 3-(3,4-dihydro-2H-chromen-8-yl)-5-methylbenzoic acid?
The InChIKey is CKUWHWUGUBXRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-11-8-13(10-14(9-11)17(18)19)15-6-2-4-12-5-3-7-20-16(12)15/h2,4,6,8-10H,3,5,7H2,1H3,(H,18,19).
What are the key properties of 3-(3,4-dihydro-2H-chromen-8-yl)-5-methylbenzoic acid?
3-(3,4-dihydro-2H-chromen-8-yl)-5-methylbenzoic acid has a molecular weight of 268.31 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-chromen-8-yl)-5-methylbenzoic acid is sourced from PubChem (CID 114746382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).