4-[2-[(3-chlorophenyl)methyl]-2-methyl-3,4-dihydrochromen-8-yl]benzoic acid

C24H21ClO3 — CID 132765912

IUPAC4-[2-[(3-chlorophenyl)methyl]-2-methyl-3,4-dihydrochromen-8-yl]benzoic acid
SMILESCC1(Cc2cccc(Cl)c2)CCc2cccc(-c3ccc(C(=O)O)cc3)c2O1
InChIInChI=1S/C24H21ClO3/c1-24(15-16-4-2-6-20(25)14-16)13-12-18-5-3-7-21(22(18)28-24)17-8-10-19(11-9-17)23(26)27/h2-11,14H,12-13,15H2,1H3,(H,26,27)
InChIKeyXFEIZCIMBALTDC-UHFFFAOYSA-N
MW392.88 g/mol
LogP6.03
Rot. Bonds4

About 4-[2-[(3-chlorophenyl)methyl]-2-methyl-3,4-dihydrochromen-8-yl]benzoic acid

4-[2-[(3-chlorophenyl)methyl]-2-methyl-3,4-dihydrochromen-8-yl]benzoic acid (PubChem CID 132765912) has the molecular formula C24H21ClO3 and a molecular weight of 392.88 g/mol. Its IUPAC name is 4-[2-[(3-chlorophenyl)methyl]-2-methyl-3,4-dihydrochromen-8-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(3-chlorophenyl)methyl]-2-methyl-3,4-dihydrochromen-8-yl]benzoic acid
PubChem CID132765912
Molecular FormulaC24H21ClO3
Molecular Weight392.88 g/mol
Exact Mass392.12
IUPAC Name4-[2-[(3-chlorophenyl)methyl]-2-methyl-3,4-dihydrochromen-8-yl]benzoic acid
SMILESCC1(Cc2cccc(Cl)c2)CCc2cccc(-c3ccc(C(=O)O)cc3)c2O1
InChIInChI=1S/C24H21ClO3/c1-24(15-16-4-2-6-20(25)14-16)13-12-18-5-3-7-21(22(18)28-24)17-8-10-19(11-9-17)23(26)27/h2-11,14H,12-13,15H2,1H3,(H,26,27)
InChIKeyXFEIZCIMBALTDC-UHFFFAOYSA-N
XLogP6.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.88
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-chlorophenyl)methyl]-2-methyl-3,4-dihydrochromen-8-yl]benzoic acid?
The IUPAC name of 4-[2-[(3-chlorophenyl)methyl]-2-methyl-3,4-dihydrochromen-8-yl]benzoic acid (CID 132765912) is 4-[2-[(3-chlorophenyl)methyl]-2-methyl-3,4-dihydrochromen-8-yl]benzoic acid.
What is the SMILES notation for 4-[2-[(3-chlorophenyl)methyl]-2-methyl-3,4-dihydrochromen-8-yl]benzoic acid?
The canonical SMILES for 4-[2-[(3-chlorophenyl)methyl]-2-methyl-3,4-dihydrochromen-8-yl]benzoic acid is CC1(Cc2cccc(Cl)c2)CCc2cccc(-c3ccc(C(=O)O)cc3)c2O1.
What is the InChIKey of 4-[2-[(3-chlorophenyl)methyl]-2-methyl-3,4-dihydrochromen-8-yl]benzoic acid?
The InChIKey is XFEIZCIMBALTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClO3/c1-24(15-16-4-2-6-20(25)14-16)13-12-18-5-3-7-21(22(18)28-24)17-8-10-19(11-9-17)23(26)27/h2-11,14H,12-13,15H2,1H3,(H,26,27).
What are the key properties of 4-[2-[(3-chlorophenyl)methyl]-2-methyl-3,4-dihydrochromen-8-yl]benzoic acid?
4-[2-[(3-chlorophenyl)methyl]-2-methyl-3,4-dihydrochromen-8-yl]benzoic acid has a molecular weight of 392.88 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-chlorophenyl)methyl]-2-methyl-3,4-dihydrochromen-8-yl]benzoic acid is sourced from PubChem (CID 132765912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).