8-(diethoxyphosphorylamino)-4-oxochromene-2-carboxylic acid

C14H16NO7P — CID 10246671

IUPAC8-(diethoxyphosphorylamino)-4-oxochromene-2-carboxylic acid
SMILESCCOP(=O)(Nc1cccc2c(=O)cc(C(=O)O)oc12)OCC
InChIInChI=1S/C14H16NO7P/c1-3-20-23(19,21-4-2)15-10-7-5-6-9-11(16)8-12(14(17)18)22-13(9)10/h5-8H,3-4H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyFSHNWQZHPILLHX-UHFFFAOYSA-N
MW341.26 g/mol
LogP3.08
Rot. Bonds7

About 8-(diethoxyphosphorylamino)-4-oxochromene-2-carboxylic acid

8-(diethoxyphosphorylamino)-4-oxochromene-2-carboxylic acid (PubChem CID 10246671) has the molecular formula C14H16NO7P and a molecular weight of 341.26 g/mol. Its IUPAC name is 8-(diethoxyphosphorylamino)-4-oxochromene-2-carboxylic acid.

Molecular Properties

Compound Name8-(diethoxyphosphorylamino)-4-oxochromene-2-carboxylic acid
PubChem CID10246671
Molecular FormulaC14H16NO7P
Molecular Weight341.26 g/mol
Exact Mass341.07
IUPAC Name8-(diethoxyphosphorylamino)-4-oxochromene-2-carboxylic acid
SMILESCCOP(=O)(Nc1cccc2c(=O)cc(C(=O)O)oc12)OCC
InChIInChI=1S/C14H16NO7P/c1-3-20-23(19,21-4-2)15-10-7-5-6-9-11(16)8-12(14(17)18)22-13(9)10/h5-8H,3-4H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyFSHNWQZHPILLHX-UHFFFAOYSA-N
XLogP3.08
TPSA115.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.26
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-[(4-bromobenzoyl)amino]-4-oxochromene-2-carboxylic acid
CID 71733647
8-(naphthalene-2-carbonylamino)-4-oxochromene-2-carboxylic acid
CID 71734946
ethyl 8-[(4-hydroxyphenyl)sulfonylamino]-4-oxochromene-2-carboxylate
CID 139832919
ethyl 8-[(4-hexoxybenzoyl)amino]-4-oxochromene-2-carboxylate
CID 139926727
8-[(2-carboxy-7-methoxy-4-oxochromen-8-yl)methyl]-7-methoxy-4-oxochromene-2-carboxylic acid
CID 154093779
8-[(4-heptoxybenzoyl)amino]-N-hydroxy-4-oxochromene-2-carboxamide
CID 139926820
N-hydroxy-8-[(4-nonoxybenzoyl)amino]-4-oxochromene-2-carboxamide
CID 139926830
methyl 8-[(4-hexoxybenzoyl)amino]-4-oxochromene-2-carboxylate
CID 139926774
pentyl 8-[(4-octoxybenzoyl)amino]-4-oxochromene-2-carboxylate
CID 139926778
butyl 8-[(4-heptoxybenzoyl)amino]-4-oxochromene-2-carboxylate
CID 139926806
butyl 8-[(4-heptylbenzoyl)amino]-4-oxochromene-2-carboxylate
CID 139926756
methyl 4-oxo-8-[[4-(4-phenylbutoxy)benzoyl]amino]chromene-2-carboxylate
CID 10116174

Frequently Asked Questions

What is the IUPAC name of 8-(diethoxyphosphorylamino)-4-oxochromene-2-carboxylic acid?
The IUPAC name of 8-(diethoxyphosphorylamino)-4-oxochromene-2-carboxylic acid (CID 10246671) is 8-(diethoxyphosphorylamino)-4-oxochromene-2-carboxylic acid.
What is the SMILES notation for 8-(diethoxyphosphorylamino)-4-oxochromene-2-carboxylic acid?
The canonical SMILES for 8-(diethoxyphosphorylamino)-4-oxochromene-2-carboxylic acid is CCOP(=O)(Nc1cccc2c(=O)cc(C(=O)O)oc12)OCC.
What is the InChIKey of 8-(diethoxyphosphorylamino)-4-oxochromene-2-carboxylic acid?
The InChIKey is FSHNWQZHPILLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16NO7P/c1-3-20-23(19,21-4-2)15-10-7-5-6-9-11(16)8-12(14(17)18)22-13(9)10/h5-8H,3-4H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 8-(diethoxyphosphorylamino)-4-oxochromene-2-carboxylic acid?
8-(diethoxyphosphorylamino)-4-oxochromene-2-carboxylic acid has a molecular weight of 341.26 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(diethoxyphosphorylamino)-4-oxochromene-2-carboxylic acid is sourced from PubChem (CID 10246671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).