3-[2-[(4-ethoxyphenyl)methyl]-2-methyl-3,4-dihydrochromen-7-yl]benzoic acid

C26H26O4 — CID 132778301

IUPAC3-[2-[(4-ethoxyphenyl)methyl]-2-methyl-3,4-dihydrochromen-7-yl]benzoic acid
SMILESCCOc1ccc(CC2(C)CCc3ccc(-c4cccc(C(=O)O)c4)cc3O2)cc1
InChIInChI=1S/C26H26O4/c1-3-29-23-11-7-18(8-12-23)17-26(2)14-13-19-9-10-21(16-24(19)30-26)20-5-4-6-22(15-20)25(27)28/h4-12,15-16H,3,13-14,17H2,1-2H3,(H,27,28)
InChIKeyDHKICSKHMGJNRP-UHFFFAOYSA-N
MW402.49 g/mol
LogP5.78
Rot. Bonds6

About 3-[2-[(4-ethoxyphenyl)methyl]-2-methyl-3,4-dihydrochromen-7-yl]benzoic acid

3-[2-[(4-ethoxyphenyl)methyl]-2-methyl-3,4-dihydrochromen-7-yl]benzoic acid (PubChem CID 132778301) has the molecular formula C26H26O4 and a molecular weight of 402.49 g/mol. Its IUPAC name is 3-[2-[(4-ethoxyphenyl)methyl]-2-methyl-3,4-dihydrochromen-7-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(4-ethoxyphenyl)methyl]-2-methyl-3,4-dihydrochromen-7-yl]benzoic acid
PubChem CID132778301
Molecular FormulaC26H26O4
Molecular Weight402.49 g/mol
Exact Mass402.18
IUPAC Name3-[2-[(4-ethoxyphenyl)methyl]-2-methyl-3,4-dihydrochromen-7-yl]benzoic acid
SMILESCCOc1ccc(CC2(C)CCc3ccc(-c4cccc(C(=O)O)c4)cc3O2)cc1
InChIInChI=1S/C26H26O4/c1-3-29-23-11-7-18(8-12-23)17-26(2)14-13-19-9-10-21(16-24(19)30-26)20-5-4-6-22(15-20)25(27)28/h4-12,15-16H,3,13-14,17H2,1-2H3,(H,27,28)
InChIKeyDHKICSKHMGJNRP-UHFFFAOYSA-N
XLogP5.78
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-ethoxyphenyl)methyl]-2-methyl-3,4-dihydrochromen-7-yl]benzoic acid?
The IUPAC name of 3-[2-[(4-ethoxyphenyl)methyl]-2-methyl-3,4-dihydrochromen-7-yl]benzoic acid (CID 132778301) is 3-[2-[(4-ethoxyphenyl)methyl]-2-methyl-3,4-dihydrochromen-7-yl]benzoic acid.
What is the SMILES notation for 3-[2-[(4-ethoxyphenyl)methyl]-2-methyl-3,4-dihydrochromen-7-yl]benzoic acid?
The canonical SMILES for 3-[2-[(4-ethoxyphenyl)methyl]-2-methyl-3,4-dihydrochromen-7-yl]benzoic acid is CCOc1ccc(CC2(C)CCc3ccc(-c4cccc(C(=O)O)c4)cc3O2)cc1.
What is the InChIKey of 3-[2-[(4-ethoxyphenyl)methyl]-2-methyl-3,4-dihydrochromen-7-yl]benzoic acid?
The InChIKey is DHKICSKHMGJNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O4/c1-3-29-23-11-7-18(8-12-23)17-26(2)14-13-19-9-10-21(16-24(19)30-26)20-5-4-6-22(15-20)25(27)28/h4-12,15-16H,3,13-14,17H2,1-2H3,(H,27,28).
What are the key properties of 3-[2-[(4-ethoxyphenyl)methyl]-2-methyl-3,4-dihydrochromen-7-yl]benzoic acid?
3-[2-[(4-ethoxyphenyl)methyl]-2-methyl-3,4-dihydrochromen-7-yl]benzoic acid has a molecular weight of 402.49 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-ethoxyphenyl)methyl]-2-methyl-3,4-dihydrochromen-7-yl]benzoic acid is sourced from PubChem (CID 132778301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).