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

C26H20N2O5 — CID 108766479

IUPAC4-[[4-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-3-hydroxybenzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2ccc(N3COc4ccc5ccccc5c4C3)cc2)c(O)c1
InChIInChI=1S/C26H20N2O5/c29-23-13-18(26(31)32)7-11-22(23)27-25(30)17-5-9-19(10-6-17)28-14-21-20-4-2-1-3-16(20)8-12-24(21)33-15-28/h1-13,29H,14-15H2,(H,27,30)(H,31,32)
InChIKeyPNNJCCCZYFKMSN-UHFFFAOYSA-N
MW440.46 g/mol
LogP4.85
Rot. Bonds4

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

4-[[4-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-3-hydroxybenzoic acid (PubChem CID 108766479) has the molecular formula C26H20N2O5 and a molecular weight of 440.46 g/mol. Its IUPAC name is 4-[[4-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-3-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[[4-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-3-hydroxybenzoic acid
PubChem CID108766479
Molecular FormulaC26H20N2O5
Molecular Weight440.46 g/mol
Exact Mass440.14
IUPAC Name4-[[4-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-3-hydroxybenzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2ccc(N3COc4ccc5ccccc5c4C3)cc2)c(O)c1
InChIInChI=1S/C26H20N2O5/c29-23-13-18(26(31)32)7-11-22(23)27-25(30)17-5-9-19(10-6-17)28-14-21-20-4-2-1-3-16(20)8-12-24(21)33-15-28/h1-13,29H,14-15H2,(H,27,30)(H,31,32)
InChIKeyPNNJCCCZYFKMSN-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

3-[[3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-4-hydroxybenzoic acid
CID 108753917
2-[3-[[3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-4-hydroxyphenyl]acetic acid
CID 108764262
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-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)benzamide
CID 108756489
3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)benzamide
CID 108765399
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
4-[(4-tert-butylbenzoyl)amino]-3-hydroxybenzoic acid
CID 108744180
2-[[3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-4-ethylsulfonylbutanoic acid
CID 108755178
4-[[4-(dimethylamino)benzoyl]amino]-3-hydroxybenzoic acid
CID 108744182
N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzamide
CID 108762960
4-hydroxy-3-(naphthalene-1-carbonylamino)benzoic acid
CID 108753992
N-naphthalen-1-yl-4-(2-oxo-1,3-oxazolidin-3-yl)benzamide
CID 46460042

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-3-hydroxybenzoic acid?
The IUPAC name of 4-[[4-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-3-hydroxybenzoic acid (CID 108766479) is 4-[[4-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-3-hydroxybenzoic acid.
What is the SMILES notation for 4-[[4-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-3-hydroxybenzoic acid?
The canonical SMILES for 4-[[4-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-3-hydroxybenzoic acid is O=C(O)c1ccc(NC(=O)c2ccc(N3COc4ccc5ccccc5c4C3)cc2)c(O)c1.
What is the InChIKey of 4-[[4-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-3-hydroxybenzoic acid?
The InChIKey is PNNJCCCZYFKMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O5/c29-23-13-18(26(31)32)7-11-22(23)27-25(30)17-5-9-19(10-6-17)28-14-21-20-4-2-1-3-16(20)8-12-24(21)33-15-28/h1-13,29H,14-15H2,(H,27,30)(H,31,32).
What are the key properties of 4-[[4-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-3-hydroxybenzoic acid?
4-[[4-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-3-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 4-[[4-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-3-hydroxybenzoic acid is sourced from PubChem (CID 108766479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).