3-(6-chloro-7-methyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid

C17H15ClO3 — CID 82047645

IUPAC3-(6-chloro-7-methyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid
SMILESCc1cc2c(cc1Cl)CCC(c1cccc(C(=O)O)c1)O2
InChIInChI=1S/C17H15ClO3/c1-10-7-16-12(9-14(10)18)5-6-15(21-16)11-3-2-4-13(8-11)17(19)20/h2-4,7-9,15H,5-6H2,1H3,(H,19,20)
InChIKeyWYAWDFSVQQWTMW-UHFFFAOYSA-N
MW302.76 g/mol
LogP4.41
Rot. Bonds2

About 3-(6-chloro-7-methyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid

3-(6-chloro-7-methyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid (PubChem CID 82047645) has the molecular formula C17H15ClO3 and a molecular weight of 302.76 g/mol. Its IUPAC name is 3-(6-chloro-7-methyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid.

Molecular Properties

Compound Name3-(6-chloro-7-methyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid
PubChem CID82047645
Molecular FormulaC17H15ClO3
Molecular Weight302.76 g/mol
Exact Mass302.07
IUPAC Name3-(6-chloro-7-methyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid
SMILESCc1cc2c(cc1Cl)CCC(c1cccc(C(=O)O)c1)O2
InChIInChI=1S/C17H15ClO3/c1-10-7-16-12(9-14(10)18)5-6-15(21-16)11-3-2-4-13(8-11)17(19)20/h2-4,7-9,15H,5-6H2,1H3,(H,19,20)
InChIKeyWYAWDFSVQQWTMW-UHFFFAOYSA-N
XLogP4.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-7-methyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid?
The IUPAC name of 3-(6-chloro-7-methyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid (CID 82047645) is 3-(6-chloro-7-methyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid.
What is the SMILES notation for 3-(6-chloro-7-methyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid?
The canonical SMILES for 3-(6-chloro-7-methyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid is Cc1cc2c(cc1Cl)CCC(c1cccc(C(=O)O)c1)O2.
What is the InChIKey of 3-(6-chloro-7-methyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid?
The InChIKey is WYAWDFSVQQWTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO3/c1-10-7-16-12(9-14(10)18)5-6-15(21-16)11-3-2-4-13(8-11)17(19)20/h2-4,7-9,15H,5-6H2,1H3,(H,19,20).
What are the key properties of 3-(6-chloro-7-methyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid?
3-(6-chloro-7-methyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid has a molecular weight of 302.76 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-7-methyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid is sourced from PubChem (CID 82047645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).