3-[[3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-4-hydroxybenzoic acid

C26H20N2O5 — CID 108753917

IUPAC3-[[3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-4-hydroxybenzoic acid
SMILESO=C(O)c1ccc(O)c(NC(=O)c2cccc(N3COc4ccc5ccccc5c4C3)c2)c1
InChIInChI=1S/C26H20N2O5/c29-23-10-8-18(26(31)32)13-22(23)27-25(30)17-5-3-6-19(12-17)28-14-21-20-7-2-1-4-16(20)9-11-24(21)33-15-28/h1-13,29H,14-15H2,(H,27,30)(H,31,32)
InChIKeyPXNPYGQYUOJXPA-UHFFFAOYSA-N
MW440.46 g/mol
LogP4.85
Rot. Bonds4

About 3-[[3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-4-hydroxybenzoic acid

3-[[3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-4-hydroxybenzoic acid (PubChem CID 108753917) has the molecular formula C26H20N2O5 and a molecular weight of 440.46 g/mol. Its IUPAC name is 3-[[3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[[3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-4-hydroxybenzoic acid
PubChem CID108753917
Molecular FormulaC26H20N2O5
Molecular Weight440.46 g/mol
Exact Mass440.14
IUPAC Name3-[[3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-4-hydroxybenzoic acid
SMILESO=C(O)c1ccc(O)c(NC(=O)c2cccc(N3COc4ccc5ccccc5c4C3)c2)c1
InChIInChI=1S/C26H20N2O5/c29-23-10-8-18(26(31)32)13-22(23)27-25(30)17-5-3-6-19(12-17)28-14-21-20-7-2-1-4-16(20)9-11-24(21)33-15-28/h1-13,29H,14-15H2,(H,27,30)(H,31,32)
InChIKeyPXNPYGQYUOJXPA-UHFFFAOYSA-N
XLogP4.85
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[[3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-4-hydroxyphenyl]acetic acid
CID 108764262
4-[[4-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-3-hydroxybenzoic acid
CID 108766479
3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
CID 108766004
3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)benzamide
CID 108765399
3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)benzamide
CID 108756489
4-hydroxy-3-(naphthalene-1-carbonylamino)benzoic acid
CID 108753992
2-[[3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-4-ethylsulfonylbutanoic acid
CID 108755178
N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzamide
CID 108762960
3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)-N-[2-(4-thiophen-2-yl-1H-imidazol-5-yl)ethyl]benzamide
CID 108753122
2-(4-aminophenyl)ethanol;aniline;2-[4-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)phenyl]ethanol;bis(naphthalen-2-ol);2-phenyl-1,3-dihydrobenzo[f][1,3]benzoxazine
CID 167538982
2-(4-ethylphenyl)-1,3-dihydrobenzo[f][1,3]benzoxazine
CID 5050043
3-[(2-hydroxy-5-methylphenyl)carbamoyl]benzoic acid
CID 75465271

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-4-hydroxybenzoic acid?
The IUPAC name of 3-[[3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-4-hydroxybenzoic acid (CID 108753917) is 3-[[3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-4-hydroxybenzoic acid.
What is the SMILES notation for 3-[[3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-4-hydroxybenzoic acid?
The canonical SMILES for 3-[[3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-4-hydroxybenzoic acid is O=C(O)c1ccc(O)c(NC(=O)c2cccc(N3COc4ccc5ccccc5c4C3)c2)c1.
What is the InChIKey of 3-[[3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-4-hydroxybenzoic acid?
The InChIKey is PXNPYGQYUOJXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O5/c29-23-10-8-18(26(31)32)13-22(23)27-25(30)17-5-3-6-19(12-17)28-14-21-20-7-2-1-4-16(20)9-11-24(21)33-15-28/h1-13,29H,14-15H2,(H,27,30)(H,31,32).
What are the key properties of 3-[[3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-4-hydroxybenzoic acid?
3-[[3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-4-hydroxybenzoic acid has a molecular weight of 440.46 g/mol, XLogP of 4.85, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-4-hydroxybenzoic acid is sourced from PubChem (CID 108753917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).