4-[(2S)-2-methyl-2-[[4-(2-methylpropyl)phenyl]methyl]-3,4-dihydrochromen-8-yl]benzoic acid

C28H30O3 — CID 124990325

IUPAC4-[(2S)-2-methyl-2-[[4-(2-methylpropyl)phenyl]methyl]-3,4-dihydrochromen-8-yl]benzoic acid
SMILESCC(C)Cc1ccc(C[C@]2(C)CCc3cccc(-c4ccc(C(=O)O)cc4)c3O2)cc1
InChIInChI=1S/C28H30O3/c1-19(2)17-20-7-9-21(10-8-20)18-28(3)16-15-23-5-4-6-25(26(23)31-28)22-11-13-24(14-12-22)27(29)30/h4-14,19H,15-18H2,1-3H3,(H,29,30)/t28-/m0/s1
InChIKeyPAZZYEJMHPFANB-NDEPHWFRSA-N
MW414.55 g/mol
LogP6.58
Rot. Bonds6

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

4-[(2S)-2-methyl-2-[[4-(2-methylpropyl)phenyl]methyl]-3,4-dihydrochromen-8-yl]benzoic acid (PubChem CID 124990325) has the molecular formula C28H30O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is 4-[(2S)-2-methyl-2-[[4-(2-methylpropyl)phenyl]methyl]-3,4-dihydrochromen-8-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2S)-2-methyl-2-[[4-(2-methylpropyl)phenyl]methyl]-3,4-dihydrochromen-8-yl]benzoic acid
PubChem CID124990325
Molecular FormulaC28H30O3
Molecular Weight414.55 g/mol
Exact Mass414.22
IUPAC Name4-[(2S)-2-methyl-2-[[4-(2-methylpropyl)phenyl]methyl]-3,4-dihydrochromen-8-yl]benzoic acid
SMILESCC(C)Cc1ccc(C[C@]2(C)CCc3cccc(-c4ccc(C(=O)O)cc4)c3O2)cc1
InChIInChI=1S/C28H30O3/c1-19(2)17-20-7-9-21(10-8-20)18-28(3)16-15-23-5-4-6-25(26(23)31-28)22-11-13-24(14-12-22)27(29)30/h4-14,19H,15-18H2,1-3H3,(H,29,30)/t28-/m0/s1
InChIKeyPAZZYEJMHPFANB-NDEPHWFRSA-N
XLogP6.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-methyl-2-[[4-(2-methylpropyl)phenyl]methyl]-3,4-dihydrochromen-8-yl]benzoic acid?
The IUPAC name of 4-[(2S)-2-methyl-2-[[4-(2-methylpropyl)phenyl]methyl]-3,4-dihydrochromen-8-yl]benzoic acid (CID 124990325) is 4-[(2S)-2-methyl-2-[[4-(2-methylpropyl)phenyl]methyl]-3,4-dihydrochromen-8-yl]benzoic acid.
What is the SMILES notation for 4-[(2S)-2-methyl-2-[[4-(2-methylpropyl)phenyl]methyl]-3,4-dihydrochromen-8-yl]benzoic acid?
The canonical SMILES for 4-[(2S)-2-methyl-2-[[4-(2-methylpropyl)phenyl]methyl]-3,4-dihydrochromen-8-yl]benzoic acid is CC(C)Cc1ccc(C[C@]2(C)CCc3cccc(-c4ccc(C(=O)O)cc4)c3O2)cc1.
What is the InChIKey of 4-[(2S)-2-methyl-2-[[4-(2-methylpropyl)phenyl]methyl]-3,4-dihydrochromen-8-yl]benzoic acid?
The InChIKey is PAZZYEJMHPFANB-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H30O3/c1-19(2)17-20-7-9-21(10-8-20)18-28(3)16-15-23-5-4-6-25(26(23)31-28)22-11-13-24(14-12-22)27(29)30/h4-14,19H,15-18H2,1-3H3,(H,29,30)/t28-/m0/s1.
What are the key properties of 4-[(2S)-2-methyl-2-[[4-(2-methylpropyl)phenyl]methyl]-3,4-dihydrochromen-8-yl]benzoic acid?
4-[(2S)-2-methyl-2-[[4-(2-methylpropyl)phenyl]methyl]-3,4-dihydrochromen-8-yl]benzoic acid has a molecular weight of 414.55 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-methyl-2-[[4-(2-methylpropyl)phenyl]methyl]-3,4-dihydrochromen-8-yl]benzoic acid is sourced from PubChem (CID 124990325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).