2-chloro-5-(3,4-dihydro-2H-chromen-6-yl)benzoic acid

C16H13ClO3 — CID 61026274

IUPAC2-chloro-5-(3,4-dihydro-2H-chromen-6-yl)benzoic acid
SMILESO=C(O)c1cc(-c2ccc3c(c2)CCCO3)ccc1Cl
InChIInChI=1S/C16H13ClO3/c17-14-5-3-11(9-13(14)16(18)19)10-4-6-15-12(8-10)2-1-7-20-15/h3-6,8-9H,1-2,7H2,(H,18,19)
InChIKeyLRFWDKJFCLXEOK-UHFFFAOYSA-N
MW288.73 g/mol
LogP4.03
Rot. Bonds2

About 2-chloro-5-(3,4-dihydro-2H-chromen-6-yl)benzoic acid

2-chloro-5-(3,4-dihydro-2H-chromen-6-yl)benzoic acid (PubChem CID 61026274) has the molecular formula C16H13ClO3 and a molecular weight of 288.73 g/mol. Its IUPAC name is 2-chloro-5-(3,4-dihydro-2H-chromen-6-yl)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-(3,4-dihydro-2H-chromen-6-yl)benzoic acid
PubChem CID61026274
Molecular FormulaC16H13ClO3
Molecular Weight288.73 g/mol
Exact Mass288.06
IUPAC Name2-chloro-5-(3,4-dihydro-2H-chromen-6-yl)benzoic acid
SMILESO=C(O)c1cc(-c2ccc3c(c2)CCCO3)ccc1Cl
InChIInChI=1S/C16H13ClO3/c17-14-5-3-11(9-13(14)16(18)19)10-4-6-15-12(8-10)2-1-7-20-15/h3-6,8-9H,1-2,7H2,(H,18,19)
InChIKeyLRFWDKJFCLXEOK-UHFFFAOYSA-N
XLogP4.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-[4-[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]phenyl]-3,4-dihydro-2H-chromene
CID 71339532
1-[3-(3,4-dihydro-2H-chromen-6-yl)phenyl]ethanone
CID 54910642
1-[2-(3,4-dihydro-2H-chromen-6-yl)phenyl]ethanone
CID 54910597
2-(2,3-dihydro-1-benzofuran-5-yl)benzoic acid
CID 4133179
4-(3,4-dihydro-2H-chromen-6-yl)-1H-imidazole-5-carboxylic acid
CID 82478349
5-bromo-2-(2,3-dihydro-1-benzofuran-5-yl)benzoic acid
CID 114032365
2-chloro-5-(2,3-dihydro-1-benzofuran-5-yl)benzaldehyde
CID 114076490
1-[2-chloro-4-(3,4-dihydro-2H-chromen-6-yl)phenyl]-N-methylethanamine
CID 82775201
5-amino-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazole-3-carboxylic acid
CID 82488713
3,4-dihydro-2H-chromene-6-sulfonic acid
CID 22471808
3,4-dihydro-2H-chromene-6-sulfinic acid
CID 56986109
2-[2-(3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-4-yl]acetic acid
CID 98019181

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(3,4-dihydro-2H-chromen-6-yl)benzoic acid?
The IUPAC name of 2-chloro-5-(3,4-dihydro-2H-chromen-6-yl)benzoic acid (CID 61026274) is 2-chloro-5-(3,4-dihydro-2H-chromen-6-yl)benzoic acid.
What is the SMILES notation for 2-chloro-5-(3,4-dihydro-2H-chromen-6-yl)benzoic acid?
The canonical SMILES for 2-chloro-5-(3,4-dihydro-2H-chromen-6-yl)benzoic acid is O=C(O)c1cc(-c2ccc3c(c2)CCCO3)ccc1Cl.
What is the InChIKey of 2-chloro-5-(3,4-dihydro-2H-chromen-6-yl)benzoic acid?
The InChIKey is LRFWDKJFCLXEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO3/c17-14-5-3-11(9-13(14)16(18)19)10-4-6-15-12(8-10)2-1-7-20-15/h3-6,8-9H,1-2,7H2,(H,18,19).
What are the key properties of 2-chloro-5-(3,4-dihydro-2H-chromen-6-yl)benzoic acid?
2-chloro-5-(3,4-dihydro-2H-chromen-6-yl)benzoic acid has a molecular weight of 288.73 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(3,4-dihydro-2H-chromen-6-yl)benzoic acid is sourced from PubChem (CID 61026274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).