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

C27H22N2O5 — CID 108764262

IUPAC2-[3-[[3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-4-hydroxyphenyl]acetic acid
SMILESO=C(O)Cc1ccc(O)c(NC(=O)c2cccc(N3COc4ccc5ccccc5c4C3)c2)c1
InChIInChI=1S/C27H22N2O5/c30-24-10-8-17(13-26(31)32)12-23(24)28-27(33)19-5-3-6-20(14-19)29-15-22-21-7-2-1-4-18(21)9-11-25(22)34-16-29/h1-12,14,30H,13,15-16H2,(H,28,33)(H,31,32)
InChIKeyHMCMEQCZHFLNNP-UHFFFAOYSA-N
MW454.48 g/mol
LogP4.78
Rot. Bonds5

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

2-[3-[[3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-4-hydroxyphenyl]acetic acid (PubChem CID 108764262) has the molecular formula C27H22N2O5 and a molecular weight of 454.48 g/mol. Its IUPAC name is 2-[3-[[3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-4-hydroxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-4-hydroxyphenyl]acetic acid
PubChem CID108764262
Molecular FormulaC27H22N2O5
Molecular Weight454.48 g/mol
Exact Mass454.15
IUPAC Name2-[3-[[3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-4-hydroxyphenyl]acetic acid
SMILESO=C(O)Cc1ccc(O)c(NC(=O)c2cccc(N3COc4ccc5ccccc5c4C3)c2)c1
InChIInChI=1S/C27H22N2O5/c30-24-10-8-17(13-26(31)32)12-23(24)28-27(33)19-5-3-6-20(14-19)29-15-22-21-7-2-1-4-18(21)9-11-25(22)34-16-29/h1-12,14,30H,13,15-16H2,(H,28,33)(H,31,32)
InChIKeyHMCMEQCZHFLNNP-UHFFFAOYSA-N
XLogP4.78
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 54.78
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
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-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)benzamide
CID 108756489
2-[[3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-4-ethylsulfonylbutanoic acid
CID 108755178
3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)benzamide
CID 108765399
N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzamide
CID 108762960
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-[3-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-hydroxyphenyl]acetic acid
CID 108741746
2-[3-[(3-ethoxybenzoyl)amino]-4-hydroxyphenyl]acetic acid
CID 108741732
2-[3-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-4-hydroxyphenyl]acetic acid
CID 108764240
2-[3-[(4-tert-butylbenzoyl)amino]-4-hydroxyphenyl]acetic acid
CID 108741692

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-4-hydroxyphenyl]acetic acid?
The IUPAC name of 2-[3-[[3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-4-hydroxyphenyl]acetic acid (CID 108764262) is 2-[3-[[3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-4-hydroxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[[3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-4-hydroxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[[3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-4-hydroxyphenyl]acetic acid is O=C(O)Cc1ccc(O)c(NC(=O)c2cccc(N3COc4ccc5ccccc5c4C3)c2)c1.
What is the InChIKey of 2-[3-[[3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-4-hydroxyphenyl]acetic acid?
The InChIKey is HMCMEQCZHFLNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O5/c30-24-10-8-17(13-26(31)32)12-23(24)28-27(33)19-5-3-6-20(14-19)29-15-22-21-7-2-1-4-18(21)9-11-25(22)34-16-29/h1-12,14,30H,13,15-16H2,(H,28,33)(H,31,32).
What are the key properties of 2-[3-[[3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-4-hydroxyphenyl]acetic acid?
2-[3-[[3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-4-hydroxyphenyl]acetic acid has a molecular weight of 454.48 g/mol, XLogP of 4.78, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-4-hydroxyphenyl]acetic acid is sourced from PubChem (CID 108764262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).