1-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylic acid

C18H17ClO2 — CID 63402869

IUPAC1-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylic acid
SMILESO=C(O)C1(Cc2ccc(Cl)cc2)CCCc2ccccc21
InChIInChI=1S/C18H17ClO2/c19-15-9-7-13(8-10-15)12-18(17(20)21)11-3-5-14-4-1-2-6-16(14)18/h1-2,4,6-10H,3,5,11-12H2,(H,20,21)
InChIKeyWYSBDAGDQBWUPF-UHFFFAOYSA-N
MW300.79 g/mol
LogP4.24
Rot. Bonds3

About 1-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylic acid

1-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylic acid (PubChem CID 63402869) has the molecular formula C18H17ClO2 and a molecular weight of 300.79 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylic acid
PubChem CID63402869
Molecular FormulaC18H17ClO2
Molecular Weight300.79 g/mol
Exact Mass300.09
IUPAC Name1-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylic acid
SMILESO=C(O)C1(Cc2ccc(Cl)cc2)CCCc2ccccc21
InChIInChI=1S/C18H17ClO2/c19-15-9-7-13(8-10-15)12-18(17(20)21)11-3-5-14-4-1-2-6-16(14)18/h1-2,4,6-10H,3,5,11-12H2,(H,20,21)
InChIKeyWYSBDAGDQBWUPF-UHFFFAOYSA-N
XLogP4.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylic acid?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylic acid (CID 63402869) is 1-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylic acid.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylic acid?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylic acid is O=C(O)C1(Cc2ccc(Cl)cc2)CCCc2ccccc21.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylic acid?
The InChIKey is WYSBDAGDQBWUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO2/c19-15-9-7-13(8-10-15)12-18(17(20)21)11-3-5-14-4-1-2-6-16(14)18/h1-2,4,6-10H,3,5,11-12H2,(H,20,21).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylic acid?
1-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylic acid has a molecular weight of 300.79 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylic acid is sourced from PubChem (CID 63402869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).