3-(7-ethyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid

C18H18O3 — CID 82047637

IUPAC3-(7-ethyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid
SMILESCCc1ccc2c(c1)OC(c1cccc(C(=O)O)c1)CC2
InChIInChI=1S/C18H18O3/c1-2-12-6-7-13-8-9-16(21-17(13)10-12)14-4-3-5-15(11-14)18(19)20/h3-7,10-11,16H,2,8-9H2,1H3,(H,19,20)
InChIKeyKVZKLQAKBQPKQB-UHFFFAOYSA-N
MW282.34 g/mol
LogP4.01
Rot. Bonds3

About 3-(7-ethyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid

3-(7-ethyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid (PubChem CID 82047637) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-(7-ethyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid.

Molecular Properties

Compound Name3-(7-ethyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid
PubChem CID82047637
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name3-(7-ethyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid
SMILESCCc1ccc2c(c1)OC(c1cccc(C(=O)O)c1)CC2
InChIInChI=1S/C18H18O3/c1-2-12-6-7-13-8-9-16(21-17(13)10-12)14-4-3-5-15(11-14)18(19)20/h3-7,10-11,16H,2,8-9H2,1H3,(H,19,20)
InChIKeyKVZKLQAKBQPKQB-UHFFFAOYSA-N
XLogP4.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(6-chloro-7-methyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid
CID 82047645
6-ethyl-2-phenyl-3,4-dihydro-2H-chromen-7-ol
CID 151096967
4-(7-ethyl-4-oxo-2,3-dihydrochromen-2-yl)benzoic acid
CID 82047567
4-(6,7-dimethyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid
CID 82047665
3-ethylbenzoic acid;propane
CID 177324794
3-(5-propan-2-yl-2,3-dihydro-1-benzofuran-2-yl)benzoic acid
CID 172603073
calcium;carbonic acid;hydride;2-phenyl-3,4-dihydro-2H-chromene
CID 175471981
3-[(2S)-oxolan-2-yl]benzoic acid
CID 99934746
N-benzylethanamine;2-phenyl-3,4-dihydro-2H-chromene
CID 66899013
methyl 3-[2-(3-formyl-4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate
CID 145016023
2-phenyl-3,4-dihydro-2H-chromene
CID 157336431
4-(5-ethoxy-3,4-dihydro-2H-chromen-2-yl)benzoic acid
CID 82047678

Frequently Asked Questions

What is the IUPAC name of 3-(7-ethyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid?
The IUPAC name of 3-(7-ethyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid (CID 82047637) is 3-(7-ethyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid.
What is the SMILES notation for 3-(7-ethyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid?
The canonical SMILES for 3-(7-ethyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid is CCc1ccc2c(c1)OC(c1cccc(C(=O)O)c1)CC2.
What is the InChIKey of 3-(7-ethyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid?
The InChIKey is KVZKLQAKBQPKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-2-12-6-7-13-8-9-16(21-17(13)10-12)14-4-3-5-15(11-14)18(19)20/h3-7,10-11,16H,2,8-9H2,1H3,(H,19,20).
What are the key properties of 3-(7-ethyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid?
3-(7-ethyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid has a molecular weight of 282.34 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-ethyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid is sourced from PubChem (CID 82047637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).