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

C17H15ClO3 — CID 65406792

IUPAC3-[(4-chlorophenyl)methyl]-2,4-dihydrochromene-3-carboxylic acid
SMILESO=C(O)C1(Cc2ccc(Cl)cc2)COc2ccccc2C1
InChIInChI=1S/C17H15ClO3/c18-14-7-5-12(6-8-14)9-17(16(19)20)10-13-3-1-2-4-15(13)21-11-17/h1-8H,9-11H2,(H,19,20)
InChIKeyZDFFNWDTWCXYMT-UHFFFAOYSA-N
MW302.76 g/mol
LogP3.59
Rot. Bonds3

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

3-[(4-chlorophenyl)methyl]-2,4-dihydrochromene-3-carboxylic acid (PubChem CID 65406792) has the molecular formula C17H15ClO3 and a molecular weight of 302.76 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-2,4-dihydrochromene-3-carboxylic acid.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-2,4-dihydrochromene-3-carboxylic acid
PubChem CID65406792
Molecular FormulaC17H15ClO3
Molecular Weight302.76 g/mol
Exact Mass302.07
IUPAC Name3-[(4-chlorophenyl)methyl]-2,4-dihydrochromene-3-carboxylic acid
SMILESO=C(O)C1(Cc2ccc(Cl)cc2)COc2ccccc2C1
InChIInChI=1S/C17H15ClO3/c18-14-7-5-12(6-8-14)9-17(16(19)20)10-13-3-1-2-4-15(13)21-11-17/h1-8H,9-11H2,(H,19,20)
InChIKeyZDFFNWDTWCXYMT-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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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-2,4-dihydrochromene-3-carboxylic acid?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-2,4-dihydrochromene-3-carboxylic acid (CID 65406792) is 3-[(4-chlorophenyl)methyl]-2,4-dihydrochromene-3-carboxylic acid.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-2,4-dihydrochromene-3-carboxylic acid?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-2,4-dihydrochromene-3-carboxylic acid is O=C(O)C1(Cc2ccc(Cl)cc2)COc2ccccc2C1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-2,4-dihydrochromene-3-carboxylic acid?
The InChIKey is ZDFFNWDTWCXYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO3/c18-14-7-5-12(6-8-14)9-17(16(19)20)10-13-3-1-2-4-15(13)21-11-17/h1-8H,9-11H2,(H,19,20).
What are the key properties of 3-[(4-chlorophenyl)methyl]-2,4-dihydrochromene-3-carboxylic acid?
3-[(4-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-[(4-chlorophenyl)methyl]-2,4-dihydrochromene-3-carboxylic acid is sourced from PubChem (CID 65406792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).