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

C17H16O3 — CID 114746380

IUPAC2-(3,4-dihydro-2H-chromen-8-yl)-5-methylbenzoic acid
SMILESCc1ccc(-c2cccc3c2OCCC3)c(C(=O)O)c1
InChIInChI=1S/C17H16O3/c1-11-7-8-13(15(10-11)17(18)19)14-6-2-4-12-5-3-9-20-16(12)14/h2,4,6-8,10H,3,5,9H2,1H3,(H,18,19)
InChIKeyWYJXRZMQUAHTCZ-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.69
Rot. Bonds2

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

2-(3,4-dihydro-2H-chromen-8-yl)-5-methylbenzoic acid (PubChem CID 114746380) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-chromen-8-yl)-5-methylbenzoic acid.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-chromen-8-yl)-5-methylbenzoic acid
PubChem CID114746380
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name2-(3,4-dihydro-2H-chromen-8-yl)-5-methylbenzoic acid
SMILESCc1ccc(-c2cccc3c2OCCC3)c(C(=O)O)c1
InChIInChI=1S/C17H16O3/c1-11-7-8-13(15(10-11)17(18)19)14-6-2-4-12-5-3-9-20-16(12)14/h2,4,6-8,10H,3,5,9H2,1H3,(H,18,19)
InChIKeyWYJXRZMQUAHTCZ-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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Related Compounds

3-(3,4-dihydro-2H-chromen-8-yl)-5-methylbenzoic acid
CID 114746382
1-(3,4-dihydro-2H-chromen-8-yl)ethanone
CID 82599043
1-[3-(3,4-dihydro-2H-chromen-8-yl)-4-fluorophenyl]ethanone
CID 114746501
2,3-dihydro-1-benzofuran-7-carboxylic acid;hydrochloride
CID 70040488
7-(4-methylphenyl)-2,3-dihydro-1-benzofuran
CID 23543625
1-[4-(3,4-dihydro-2H-chromen-8-yl)phenyl]ethanone
CID 114746496
4-(2,3-dihydro-1-benzofuran-7-yl)-2-fluorobenzoic acid
CID 114746359
5-(4-methylphenyl)-2,3-dihydro-1-benzofuran-7-carboxylic acid
CID 69166433
1-(3,4-dihydro-2H-chromen-8-yl)-2-(3-methylphenyl)sulfanylethanone
CID 114744206
(5-chloro-2-methylphenyl)-(3,4-dihydro-2H-chromen-8-yl)methanone
CID 115811210
2-(2-bromophenyl)-5-methylbenzoic acid
CID 115503534
8-(2-fluorophenyl)-3,4-dihydro-2H-chromene;methanamine
CID 143567573

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-chromen-8-yl)-5-methylbenzoic acid?
The IUPAC name of 2-(3,4-dihydro-2H-chromen-8-yl)-5-methylbenzoic acid (CID 114746380) is 2-(3,4-dihydro-2H-chromen-8-yl)-5-methylbenzoic acid.
What is the SMILES notation for 2-(3,4-dihydro-2H-chromen-8-yl)-5-methylbenzoic acid?
The canonical SMILES for 2-(3,4-dihydro-2H-chromen-8-yl)-5-methylbenzoic acid is Cc1ccc(-c2cccc3c2OCCC3)c(C(=O)O)c1.
What is the InChIKey of 2-(3,4-dihydro-2H-chromen-8-yl)-5-methylbenzoic acid?
The InChIKey is WYJXRZMQUAHTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-11-7-8-13(15(10-11)17(18)19)14-6-2-4-12-5-3-9-20-16(12)14/h2,4,6-8,10H,3,5,9H2,1H3,(H,18,19).
What are the key properties of 2-(3,4-dihydro-2H-chromen-8-yl)-5-methylbenzoic acid?
2-(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 2-(3,4-dihydro-2H-chromen-8-yl)-5-methylbenzoic acid is sourced from PubChem (CID 114746380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).