2-benzyl-4-[(3-tert-butyl-4-propan-2-yloxybenzoyl)oxymethyl]benzoic acid

C29H32O5 — CID 159741776

IUPAC2-benzyl-4-[(3-tert-butyl-4-propan-2-yloxybenzoyl)oxymethyl]benzoic acid
SMILESCC(C)Oc1ccc(C(=O)OCc2ccc(C(=O)O)c(Cc3ccccc3)c2)cc1C(C)(C)C
InChIInChI=1S/C29H32O5/c1-19(2)34-26-14-12-22(17-25(26)29(3,4)5)28(32)33-18-21-11-13-24(27(30)31)23(16-21)15-20-9-7-6-8-10-20/h6-14,16-17,19H,15,18H2,1-5H3,(H,30,31)
InChIKeyNCNXERGWXQKOSP-UHFFFAOYSA-N
MW460.57 g/mol
LogP6.42
Rot. Bonds8

About 2-benzyl-4-[(3-tert-butyl-4-propan-2-yloxybenzoyl)oxymethyl]benzoic acid

2-benzyl-4-[(3-tert-butyl-4-propan-2-yloxybenzoyl)oxymethyl]benzoic acid (PubChem CID 159741776) has the molecular formula C29H32O5 and a molecular weight of 460.57 g/mol. Its IUPAC name is 2-benzyl-4-[(3-tert-butyl-4-propan-2-yloxybenzoyl)oxymethyl]benzoic acid.

Molecular Properties

Compound Name2-benzyl-4-[(3-tert-butyl-4-propan-2-yloxybenzoyl)oxymethyl]benzoic acid
PubChem CID159741776
Molecular FormulaC29H32O5
Molecular Weight460.57 g/mol
Exact Mass460.22
IUPAC Name2-benzyl-4-[(3-tert-butyl-4-propan-2-yloxybenzoyl)oxymethyl]benzoic acid
SMILESCC(C)Oc1ccc(C(=O)OCc2ccc(C(=O)O)c(Cc3ccccc3)c2)cc1C(C)(C)C
InChIInChI=1S/C29H32O5/c1-19(2)34-26-14-12-22(17-25(26)29(3,4)5)28(32)33-18-21-11-13-24(27(30)31)23(16-21)15-20-9-7-6-8-10-20/h6-14,16-17,19H,15,18H2,1-5H3,(H,30,31)
InChIKeyNCNXERGWXQKOSP-UHFFFAOYSA-N
XLogP6.42
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[(3-tert-butyl-4-propan-2-yloxybenzoyl)oxymethyl]benzoic acid?
The IUPAC name of 2-benzyl-4-[(3-tert-butyl-4-propan-2-yloxybenzoyl)oxymethyl]benzoic acid (CID 159741776) is 2-benzyl-4-[(3-tert-butyl-4-propan-2-yloxybenzoyl)oxymethyl]benzoic acid.
What is the SMILES notation for 2-benzyl-4-[(3-tert-butyl-4-propan-2-yloxybenzoyl)oxymethyl]benzoic acid?
The canonical SMILES for 2-benzyl-4-[(3-tert-butyl-4-propan-2-yloxybenzoyl)oxymethyl]benzoic acid is CC(C)Oc1ccc(C(=O)OCc2ccc(C(=O)O)c(Cc3ccccc3)c2)cc1C(C)(C)C.
What is the InChIKey of 2-benzyl-4-[(3-tert-butyl-4-propan-2-yloxybenzoyl)oxymethyl]benzoic acid?
The InChIKey is NCNXERGWXQKOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O5/c1-19(2)34-26-14-12-22(17-25(26)29(3,4)5)28(32)33-18-21-11-13-24(27(30)31)23(16-21)15-20-9-7-6-8-10-20/h6-14,16-17,19H,15,18H2,1-5H3,(H,30,31).
What are the key properties of 2-benzyl-4-[(3-tert-butyl-4-propan-2-yloxybenzoyl)oxymethyl]benzoic acid?
2-benzyl-4-[(3-tert-butyl-4-propan-2-yloxybenzoyl)oxymethyl]benzoic acid has a molecular weight of 460.57 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[(3-tert-butyl-4-propan-2-yloxybenzoyl)oxymethyl]benzoic acid is sourced from PubChem (CID 159741776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).