3-[(2-chlorophenyl)methyl]-2,4-dihydrochromene-3-carboxylic acid

C17H15ClO3 — CID 65407559

IUPAC3-[(2-chlorophenyl)methyl]-2,4-dihydrochromene-3-carboxylic acid
SMILESO=C(O)C1(Cc2ccccc2Cl)COc2ccccc2C1
InChIInChI=1S/C17H15ClO3/c18-14-7-3-1-5-12(14)9-17(16(19)20)10-13-6-2-4-8-15(13)21-11-17/h1-8H,9-11H2,(H,19,20)
InChIKeyBKADCSMGPSZQRL-UHFFFAOYSA-N
MW302.76 g/mol
LogP3.59
Rot. Bonds3

About 3-[(2-chlorophenyl)methyl]-2,4-dihydrochromene-3-carboxylic acid

3-[(2-chlorophenyl)methyl]-2,4-dihydrochromene-3-carboxylic acid (PubChem CID 65407559) has the molecular formula C17H15ClO3 and a molecular weight of 302.76 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-2,4-dihydrochromene-3-carboxylic acid.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-2,4-dihydrochromene-3-carboxylic acid
PubChem CID65407559
Molecular FormulaC17H15ClO3
Molecular Weight302.76 g/mol
Exact Mass302.07
IUPAC Name3-[(2-chlorophenyl)methyl]-2,4-dihydrochromene-3-carboxylic acid
SMILESO=C(O)C1(Cc2ccccc2Cl)COc2ccccc2C1
InChIInChI=1S/C17H15ClO3/c18-14-7-3-1-5-12(14)9-17(16(19)20)10-13-6-2-4-8-15(13)21-11-17/h1-8H,9-11H2,(H,19,20)
InChIKeyBKADCSMGPSZQRL-UHFFFAOYSA-N
XLogP3.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(E)-3-chloroprop-2-enyl]-2,4-dihydrochromene-3-carboxylic acid
CID 107902547
3-(1,2-oxazol-4-ylmethyl)-2,4-dihydrochromene-3-carboxylic acid
CID 79429443
3-(2-hydroxypropyl)-2,4-dihydrochromene-3-carboxylic acid
CID 79429351
3-octyl-2,4-dihydrochromene-3-carboxylic acid
CID 65406790
3-(2-methylidenebutyl)-2,4-dihydrochromene-3-carboxylic acid
CID 79429352
3-[2-(1-methylimidazol-2-yl)ethyl]-2,4-dihydrochromene-3-carboxylic acid
CID 114532606
[(3R)-3-methyl-2,4-dihydrochromen-3-yl]methanol
CID 132962049
1-(1,3-benzodioxol-4-ylmethyl)cyclopropane-1-carboxylic acid
CID 83822299
2-[(3-chloro-4-fluorophenyl)methyl]-1,3-dihydroindene-2-carboxylic acid
CID 103041925
3-benzyl-2,4-dihydrochromen-3-amine
CID 65422673
3-(4-hydroxyoxolan-3-yl)-2,4-dihydrochromene-3-carboxylic acid
CID 114266784
3-(2-hydroxycyclohexyl)-2,4-dihydrochromene-3-carboxylic acid
CID 79428973

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-2,4-dihydrochromene-3-carboxylic acid?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-2,4-dihydrochromene-3-carboxylic acid (CID 65407559) is 3-[(2-chlorophenyl)methyl]-2,4-dihydrochromene-3-carboxylic acid.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-2,4-dihydrochromene-3-carboxylic acid?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-2,4-dihydrochromene-3-carboxylic acid is O=C(O)C1(Cc2ccccc2Cl)COc2ccccc2C1.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-2,4-dihydrochromene-3-carboxylic acid?
The InChIKey is BKADCSMGPSZQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO3/c18-14-7-3-1-5-12(14)9-17(16(19)20)10-13-6-2-4-8-15(13)21-11-17/h1-8H,9-11H2,(H,19,20).
What are the key properties of 3-[(2-chlorophenyl)methyl]-2,4-dihydrochromene-3-carboxylic acid?
3-[(2-chlorophenyl)methyl]-2,4-dihydrochromene-3-carboxylic acid has a molecular weight of 302.76 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-2,4-dihydrochromene-3-carboxylic acid is sourced from PubChem (CID 65407559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).