4-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]benzoic acid

C19H21NO5 — CID 137440586

IUPAC4-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]benzoic acid
SMILESCC(C)c1cc(C(=O)N(C)Cc2ccc(C(=O)O)cc2)c(O)cc1O
InChIInChI=1S/C19H21NO5/c1-11(2)14-8-15(17(22)9-16(14)21)18(23)20(3)10-12-4-6-13(7-5-12)19(24)25/h4-9,11,21-22H,10H2,1-3H3,(H,24,25)
InChIKeyRXLFSKFCTLKMBJ-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.19
Rot. Bonds5

About 4-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]benzoic acid

4-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]benzoic acid (PubChem CID 137440586) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is 4-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]benzoic acid
PubChem CID137440586
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name4-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]benzoic acid
SMILESCC(C)c1cc(C(=O)N(C)Cc2ccc(C(=O)O)cc2)c(O)cc1O
InChIInChI=1S/C19H21NO5/c1-11(2)14-8-15(17(22)9-16(14)21)18(23)20(3)10-12-4-6-13(7-5-12)19(24)25/h4-9,11,21-22H,10H2,1-3H3,(H,24,25)
InChIKeyRXLFSKFCTLKMBJ-UHFFFAOYSA-N
XLogP3.19
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]benzoic acid (CID 137440586) is 4-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]benzoic acid is CC(C)c1cc(C(=O)N(C)Cc2ccc(C(=O)O)cc2)c(O)cc1O.
What is the InChIKey of 4-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]benzoic acid?
The InChIKey is RXLFSKFCTLKMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5/c1-11(2)14-8-15(17(22)9-16(14)21)18(23)20(3)10-12-4-6-13(7-5-12)19(24)25/h4-9,11,21-22H,10H2,1-3H3,(H,24,25).
What are the key properties of 4-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]benzoic acid?
4-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]benzoic acid has a molecular weight of 343.38 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]benzoic acid is sourced from PubChem (CID 137440586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).