2-[(1,3-dioxoinden-2-ylidene)amino]-3-(4-hydroxyphenyl)propanoic acid

C18H13NO5 — CID 59819289

IUPAC2-[(1,3-dioxoinden-2-ylidene)amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(O)cc1)N=c1c(=O)c2ccccc2c1=O
InChIInChI=1S/C18H13NO5/c20-11-7-5-10(6-8-11)9-14(18(23)24)19-15-16(21)12-3-1-2-4-13(12)17(15)22/h1-8,14,20H,9H2,(H,23,24)
InChIKeyLAXWLVBEUGXGAC-UHFFFAOYSA-N
MW323.30 g/mol
LogP0.74
Rot. Bonds4

About 2-[(1,3-dioxoinden-2-ylidene)amino]-3-(4-hydroxyphenyl)propanoic acid

2-[(1,3-dioxoinden-2-ylidene)amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 59819289) has the molecular formula C18H13NO5 and a molecular weight of 323.30 g/mol. Its IUPAC name is 2-[(1,3-dioxoinden-2-ylidene)amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[(1,3-dioxoinden-2-ylidene)amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID59819289
Molecular FormulaC18H13NO5
Molecular Weight323.30 g/mol
Exact Mass323.08
IUPAC Name2-[(1,3-dioxoinden-2-ylidene)amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(O)cc1)N=c1c(=O)c2ccccc2c1=O
InChIInChI=1S/C18H13NO5/c20-11-7-5-10(6-8-11)9-14(18(23)24)19-15-16(21)12-3-1-2-4-13(12)17(15)22/h1-8,14,20H,9H2,(H,23,24)
InChIKeyLAXWLVBEUGXGAC-UHFFFAOYSA-N
XLogP0.74
TPSA104.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(benzhydrylideneamino)-3-(4-hydroxyphenyl)propanoic acid
CID 146628240
(2S)-3-(4-hydroxyphenyl)-2-thionitrosopropanoic acid
CID 54458262
3-(4-hydroxyphenyl)-2-isocyanatopropanoic acid
CID 88922667
(2S)-2-diazenyl-3-(4-hydroxyphenyl)propanoic acid
CID 23386502
sodium 3-(4-hydroxyphenyl)-2-phenylpropanoic acid
CID 54612500
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
(2S)-2-isocyanato-3-phenylpropanoic acid
CID 15221985
(2S)-3-phenyl-2-(sulfinylamino)propanoic acid
CID 154380073
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrazine
CID 22117080
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfane
CID 161476497

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dioxoinden-2-ylidene)amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-[(1,3-dioxoinden-2-ylidene)amino]-3-(4-hydroxyphenyl)propanoic acid (CID 59819289) is 2-[(1,3-dioxoinden-2-ylidene)amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-[(1,3-dioxoinden-2-ylidene)amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-[(1,3-dioxoinden-2-ylidene)amino]-3-(4-hydroxyphenyl)propanoic acid is O=C(O)C(Cc1ccc(O)cc1)N=c1c(=O)c2ccccc2c1=O.
What is the InChIKey of 2-[(1,3-dioxoinden-2-ylidene)amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is LAXWLVBEUGXGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO5/c20-11-7-5-10(6-8-11)9-14(18(23)24)19-15-16(21)12-3-1-2-4-13(12)17(15)22/h1-8,14,20H,9H2,(H,23,24).
What are the key properties of 2-[(1,3-dioxoinden-2-ylidene)amino]-3-(4-hydroxyphenyl)propanoic acid?
2-[(1,3-dioxoinden-2-ylidene)amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 323.30 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dioxoinden-2-ylidene)amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 59819289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).