11-[[4-(6-methyl-4-oxochromen-2-yl)benzoyl]amino]undecanoic acid

C28H33NO5 — CID 108790270

IUPAC11-[[4-(6-methyl-4-oxochromen-2-yl)benzoyl]amino]undecanoic acid
SMILESCc1ccc2oc(-c3ccc(C(=O)NCCCCCCCCCCC(=O)O)cc3)cc(=O)c2c1
InChIInChI=1S/C28H33NO5/c1-20-11-16-25-23(18-20)24(30)19-26(34-25)21-12-14-22(15-13-21)28(33)29-17-9-7-5-3-2-4-6-8-10-27(31)32/h11-16,18-19H,2-10,17H2,1H3,(H,29,33)(H,31,32)
InChIKeyIZJAIGBFQVSIEE-UHFFFAOYSA-N
MW463.57 g/mol
LogP6.09
Rot. Bonds13

About 11-[[4-(6-methyl-4-oxochromen-2-yl)benzoyl]amino]undecanoic acid

11-[[4-(6-methyl-4-oxochromen-2-yl)benzoyl]amino]undecanoic acid (PubChem CID 108790270) has the molecular formula C28H33NO5 and a molecular weight of 463.57 g/mol. Its IUPAC name is 11-[[4-(6-methyl-4-oxochromen-2-yl)benzoyl]amino]undecanoic acid.

Molecular Properties

Compound Name11-[[4-(6-methyl-4-oxochromen-2-yl)benzoyl]amino]undecanoic acid
PubChem CID108790270
Molecular FormulaC28H33NO5
Molecular Weight463.57 g/mol
Exact Mass463.24
IUPAC Name11-[[4-(6-methyl-4-oxochromen-2-yl)benzoyl]amino]undecanoic acid
SMILESCc1ccc2oc(-c3ccc(C(=O)NCCCCCCCCCCC(=O)O)cc3)cc(=O)c2c1
InChIInChI=1S/C28H33NO5/c1-20-11-16-25-23(18-20)24(30)19-26(34-25)21-12-14-22(15-13-21)28(33)29-17-9-7-5-3-2-4-6-8-10-27(31)32/h11-16,18-19H,2-10,17H2,1H3,(H,29,33)(H,31,32)
InChIKeyIZJAIGBFQVSIEE-UHFFFAOYSA-N
XLogP6.09
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.57
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxyethyl)-4-(6-methyl-4-oxochromen-2-yl)benzamide
CID 108803168
N-benzyl-4-(6-methyl-4-oxochromen-2-yl)benzamide
CID 108790210
7-[(4-methylbenzoyl)amino]heptanoic acid
CID 24695278
4-(6-methyl-4-oxochromen-2-yl)-N-(4-methylphenyl)benzamide
CID 108790164
N-(furan-2-ylmethyl)-4-(6-methyl-4-oxochromen-2-yl)benzamide
CID 108790263
N-[(2-chlorophenyl)methyl]-4-(6-methyl-4-oxochromen-2-yl)benzamide
CID 108790197
N-(2,6-dimethylphenyl)-4-(6-methyl-4-oxochromen-2-yl)benzamide
CID 108790363
N-(4-hydroxyphenyl)-4-(6-methyl-4-oxochromen-2-yl)benzamide
CID 108790183
N-(4-anilinophenyl)-4-(6-methyl-4-oxochromen-2-yl)benzamide
CID 108790282
4-(6-methyl-4-oxochromen-2-yl)-N-(1-phenylethyl)benzamide
CID 108790205
N-(2-bromo-4-methylphenyl)-4-(6-methyl-4-oxochromen-2-yl)benzamide
CID 108803001
N-(4-butylphenyl)-4-(6-methyl-4-oxochromen-2-yl)benzamide
CID 108790185

Frequently Asked Questions

What is the IUPAC name of 11-[[4-(6-methyl-4-oxochromen-2-yl)benzoyl]amino]undecanoic acid?
The IUPAC name of 11-[[4-(6-methyl-4-oxochromen-2-yl)benzoyl]amino]undecanoic acid (CID 108790270) is 11-[[4-(6-methyl-4-oxochromen-2-yl)benzoyl]amino]undecanoic acid.
What is the SMILES notation for 11-[[4-(6-methyl-4-oxochromen-2-yl)benzoyl]amino]undecanoic acid?
The canonical SMILES for 11-[[4-(6-methyl-4-oxochromen-2-yl)benzoyl]amino]undecanoic acid is Cc1ccc2oc(-c3ccc(C(=O)NCCCCCCCCCCC(=O)O)cc3)cc(=O)c2c1.
What is the InChIKey of 11-[[4-(6-methyl-4-oxochromen-2-yl)benzoyl]amino]undecanoic acid?
The InChIKey is IZJAIGBFQVSIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO5/c1-20-11-16-25-23(18-20)24(30)19-26(34-25)21-12-14-22(15-13-21)28(33)29-17-9-7-5-3-2-4-6-8-10-27(31)32/h11-16,18-19H,2-10,17H2,1H3,(H,29,33)(H,31,32).
What are the key properties of 11-[[4-(6-methyl-4-oxochromen-2-yl)benzoyl]amino]undecanoic acid?
11-[[4-(6-methyl-4-oxochromen-2-yl)benzoyl]amino]undecanoic acid has a molecular weight of 463.57 g/mol, XLogP of 6.09, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[4-(6-methyl-4-oxochromen-2-yl)benzoyl]amino]undecanoic acid is sourced from PubChem (CID 108790270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).