3-amino-4-(3-heptoxybenzoyl)-2-hydroxybenzoic acid

C21H25NO5 — CID 70439769

IUPAC3-amino-4-(3-heptoxybenzoyl)-2-hydroxybenzoic acid
SMILESCCCCCCCOc1cccc(C(=O)c2ccc(C(=O)O)c(O)c2N)c1
InChIInChI=1S/C21H25NO5/c1-2-3-4-5-6-12-27-15-9-7-8-14(13-15)19(23)16-10-11-17(21(25)26)20(24)18(16)22/h7-11,13,24H,2-6,12,22H2,1H3,(H,25,26)
InChIKeyNUXGWUXOYUHTQY-UHFFFAOYSA-N
MW371.43 g/mol
LogP4.25
Rot. Bonds10

About 3-amino-4-(3-heptoxybenzoyl)-2-hydroxybenzoic acid

3-amino-4-(3-heptoxybenzoyl)-2-hydroxybenzoic acid (PubChem CID 70439769) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is 3-amino-4-(3-heptoxybenzoyl)-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-amino-4-(3-heptoxybenzoyl)-2-hydroxybenzoic acid
PubChem CID70439769
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name3-amino-4-(3-heptoxybenzoyl)-2-hydroxybenzoic acid
SMILESCCCCCCCOc1cccc(C(=O)c2ccc(C(=O)O)c(O)c2N)c1
InChIInChI=1S/C21H25NO5/c1-2-3-4-5-6-12-27-15-9-7-8-14(13-15)19(23)16-10-11-17(21(25)26)20(24)18(16)22/h7-11,13,24H,2-6,12,22H2,1H3,(H,25,26)
InChIKeyNUXGWUXOYUHTQY-UHFFFAOYSA-N
XLogP4.25
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1,2-bis(3-hexoxyphenyl)ethane-1,2-dione
CID 71777687
3-(3-heptoxypropoxy)benzoic acid
CID 63530132
3-tetradecoxybenzoate
CID 168826216
(4-heptadecoxy-2-hydroxyphenyl)-phenylmethanone
CID 21448860
(4-butoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 67726812
dichloromethane;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 174965909
1-(3-henicosoxyphenyl)ethanone
CID 23127401
3-heptoxybenzohydrazide
CID 54793165
3-hexoxybenzohydrazide
CID 54793158
2-amino-5-heptoxybenzoic acid
CID 54888058
methyl 3-octoxybenzoate
CID 72706029
3-pentoxybenzohydrazide
CID 54793157

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3-heptoxybenzoyl)-2-hydroxybenzoic acid?
The IUPAC name of 3-amino-4-(3-heptoxybenzoyl)-2-hydroxybenzoic acid (CID 70439769) is 3-amino-4-(3-heptoxybenzoyl)-2-hydroxybenzoic acid.
What is the SMILES notation for 3-amino-4-(3-heptoxybenzoyl)-2-hydroxybenzoic acid?
The canonical SMILES for 3-amino-4-(3-heptoxybenzoyl)-2-hydroxybenzoic acid is CCCCCCCOc1cccc(C(=O)c2ccc(C(=O)O)c(O)c2N)c1.
What is the InChIKey of 3-amino-4-(3-heptoxybenzoyl)-2-hydroxybenzoic acid?
The InChIKey is NUXGWUXOYUHTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-2-3-4-5-6-12-27-15-9-7-8-14(13-15)19(23)16-10-11-17(21(25)26)20(24)18(16)22/h7-11,13,24H,2-6,12,22H2,1H3,(H,25,26).
What are the key properties of 3-amino-4-(3-heptoxybenzoyl)-2-hydroxybenzoic acid?
3-amino-4-(3-heptoxybenzoyl)-2-hydroxybenzoic acid has a molecular weight of 371.43 g/mol, XLogP of 4.25, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3-heptoxybenzoyl)-2-hydroxybenzoic acid is sourced from PubChem (CID 70439769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).