[1-(5-chloro-1-benzofuran-3-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl]phosphonic acid

C20H15ClNO5P — CID 25066972

IUPAC[1-(5-chloro-1-benzofuran-3-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl]phosphonic acid
SMILESO=C(Nc1ccc2ccccc2c1)C(c1coc2ccc(Cl)cc12)P(=O)(O)O
InChIInChI=1S/C20H15ClNO5P/c21-14-6-8-18-16(10-14)17(11-27-18)19(28(24,25)26)20(23)22-15-7-5-12-3-1-2-4-13(12)9-15/h1-11,19H,(H,22,23)(H2,24,25,26)
InChIKeySCTWAQVTIGNHLC-UHFFFAOYSA-N
MW415.77 g/mol
LogP5.10
Rot. Bonds4

About [1-(5-chloro-1-benzofuran-3-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl]phosphonic acid

[1-(5-chloro-1-benzofuran-3-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl]phosphonic acid (PubChem CID 25066972) has the molecular formula C20H15ClNO5P and a molecular weight of 415.77 g/mol. Its IUPAC name is [1-(5-chloro-1-benzofuran-3-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl]phosphonic acid.

Molecular Properties

Compound Name[1-(5-chloro-1-benzofuran-3-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl]phosphonic acid
PubChem CID25066972
Molecular FormulaC20H15ClNO5P
Molecular Weight415.77 g/mol
Exact Mass415.04
IUPAC Name[1-(5-chloro-1-benzofuran-3-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl]phosphonic acid
SMILESO=C(Nc1ccc2ccccc2c1)C(c1coc2ccc(Cl)cc12)P(=O)(O)O
InChIInChI=1S/C20H15ClNO5P/c21-14-6-8-18-16(10-14)17(11-27-18)19(28(24,25)26)20(23)22-15-7-5-12-3-1-2-4-13(12)9-15/h1-11,19H,(H,22,23)(H2,24,25,26)
InChIKeySCTWAQVTIGNHLC-UHFFFAOYSA-N
XLogP5.10
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.77
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-(1H-indol-3-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl]phosphonic acid
CID 11303525
[1-(7-chloro-1-methylindol-3-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl]phosphonic acid
CID 25264110
hydroxy-[2-(5-hydroxy-1-benzofuran-3-yl)-3-(naphthalen-2-ylamino)-3-oxopropyl]-oxophosphanium
CID 66851788
[1-(5-chloro-1-benzothiophen-3-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl] acetate
CID 143085407
[2-[(2-amino-1,3-benzothiazol-6-yl)amino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]phosphonic acid
CID 87103482
[3-(5-chloro-2-ethenylsulfanylphenyl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]phosphonic acid
CID 46175785
(2R)-2-(2,4-dichlorophenoxy)-N-naphthalen-2-ylpropanamide
CID 7723467
(2R)-2-amino-3-methyl-N-naphthalen-2-ylbutanamide
CID 671224
2-(2-bromo-4-chlorophenoxy)-N-naphthalen-2-ylpropanamide
CID 17231996
2,3,3-trifluoro-N-naphthalen-2-ylpropanamide
CID 175396381
(2S)-2-amino-N-naphthalen-2-yl-3-phenylpropanamide;2-(3-chlorophenyl)ethanamine
CID 70275764
2-(5-methoxy-1-benzofuran-3-yl)-N-naphthalen-2-ylacetamide
CID 18860246

Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-1-benzofuran-3-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl]phosphonic acid?
The IUPAC name of [1-(5-chloro-1-benzofuran-3-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl]phosphonic acid (CID 25066972) is [1-(5-chloro-1-benzofuran-3-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl]phosphonic acid.
What is the SMILES notation for [1-(5-chloro-1-benzofuran-3-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl]phosphonic acid?
The canonical SMILES for [1-(5-chloro-1-benzofuran-3-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl]phosphonic acid is O=C(Nc1ccc2ccccc2c1)C(c1coc2ccc(Cl)cc12)P(=O)(O)O.
What is the InChIKey of [1-(5-chloro-1-benzofuran-3-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl]phosphonic acid?
The InChIKey is SCTWAQVTIGNHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClNO5P/c21-14-6-8-18-16(10-14)17(11-27-18)19(28(24,25)26)20(23)22-15-7-5-12-3-1-2-4-13(12)9-15/h1-11,19H,(H,22,23)(H2,24,25,26).
What are the key properties of [1-(5-chloro-1-benzofuran-3-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl]phosphonic acid?
[1-(5-chloro-1-benzofuran-3-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl]phosphonic acid has a molecular weight of 415.77 g/mol, XLogP of 5.10, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chloro-1-benzofuran-3-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 25066972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).