2-[4-hydroxy-3-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]acetic acid

C19H21NO5 — CID 108741644

IUPAC2-[4-hydroxy-3-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]acetic acid
SMILESCC(C)COc1ccc(C(=O)Nc2cc(CC(=O)O)ccc2O)cc1
InChIInChI=1S/C19H21NO5/c1-12(2)11-25-15-6-4-14(5-7-15)19(24)20-16-9-13(10-18(22)23)3-8-17(16)21/h3-9,12,21H,10-11H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyKBNDHFSBVJTSKG-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.31
Rot. Bonds7

About 2-[4-hydroxy-3-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]acetic acid

2-[4-hydroxy-3-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]acetic acid (PubChem CID 108741644) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-[4-hydroxy-3-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-hydroxy-3-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]acetic acid
PubChem CID108741644
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name2-[4-hydroxy-3-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]acetic acid
SMILESCC(C)COc1ccc(C(=O)Nc2cc(CC(=O)O)ccc2O)cc1
InChIInChI=1S/C19H21NO5/c1-12(2)11-25-15-6-4-14(5-7-15)19(24)20-16-9-13(10-18(22)23)3-8-17(16)21/h3-9,12,21H,10-11H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyKBNDHFSBVJTSKG-UHFFFAOYSA-N
XLogP3.31
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(4-hexoxybenzoyl)amino]-4-hydroxyphenyl]acetic acid
CID 108764248
2-[3-[(4-tert-butylbenzoyl)amino]-4-hydroxyphenyl]acetic acid
CID 108741692
2-[3-[(3-ethoxybenzoyl)amino]-4-hydroxyphenyl]acetic acid
CID 108741732
N-(2,4-dichlorophenyl)-4-(2-methylpropoxy)benzamide
CID 774907
4-(2-methylpropoxy)-N'-[4-(2-methylpropoxy)benzoyl]benzohydrazide
CID 4937273
2-[[4-[[2-[4-(2-methylpropoxy)phenyl]acetyl]amino]benzoyl]amino]acetic acid
CID 119220369
N-(2-hydroxy-5-propylphenyl)-4-(4-phenylbutoxy)benzamide
CID 15106554
2-[4-hydroxy-3-[(2-phenoxyacetyl)amino]phenyl]acetic acid
CID 108741660
4-(2-methylpropoxy)-N-[3-(2-methylpropoxy)phenyl]benzamide
CID 17079614
2-[[4-(2-methylpropoxy)benzoyl]amino]benzamide
CID 2995862
N-[4-(2-methylpropoxy)phenyl]-4-phenylmethoxybenzamide
CID 4958406
N-(5-tert-butyl-2-hydroxyphenyl)-4-ethoxybenzamide
CID 27672955

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-3-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-hydroxy-3-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]acetic acid (CID 108741644) is 2-[4-hydroxy-3-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-hydroxy-3-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-hydroxy-3-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]acetic acid is CC(C)COc1ccc(C(=O)Nc2cc(CC(=O)O)ccc2O)cc1.
What is the InChIKey of 2-[4-hydroxy-3-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]acetic acid?
The InChIKey is KBNDHFSBVJTSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5/c1-12(2)11-25-15-6-4-14(5-7-15)19(24)20-16-9-13(10-18(22)23)3-8-17(16)21/h3-9,12,21H,10-11H2,1-2H3,(H,20,24)(H,22,23).
What are the key properties of 2-[4-hydroxy-3-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]acetic acid?
2-[4-hydroxy-3-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]acetic acid has a molecular weight of 343.38 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-3-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 108741644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).