N-[3-chloro-4-(7-hydroxy-2-oxochromen-4-yl)phenyl]tetradecanamide

C29H36ClNO4 — CID 169209212

IUPACN-[3-chloro-4-(7-hydroxy-2-oxochromen-4-yl)phenyl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)Nc1ccc(-c2cc(=O)oc3cc(O)ccc23)c(Cl)c1
InChIInChI=1S/C29H36ClNO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-28(33)31-21-14-16-23(26(30)18-21)25-20-29(34)35-27-19-22(32)15-17-24(25)27/h14-20,32H,2-13H2,1H3,(H,31,33)
InChIKeyHAHRYBHPPNCFDD-UHFFFAOYSA-N
MW498.06 g/mol
LogP8.46
Rot. Bonds14

About N-[3-chloro-4-(7-hydroxy-2-oxochromen-4-yl)phenyl]tetradecanamide

N-[3-chloro-4-(7-hydroxy-2-oxochromen-4-yl)phenyl]tetradecanamide (PubChem CID 169209212) has the molecular formula C29H36ClNO4 and a molecular weight of 498.06 g/mol. Its IUPAC name is N-[3-chloro-4-(7-hydroxy-2-oxochromen-4-yl)phenyl]tetradecanamide.

Molecular Properties

Compound NameN-[3-chloro-4-(7-hydroxy-2-oxochromen-4-yl)phenyl]tetradecanamide
PubChem CID169209212
Molecular FormulaC29H36ClNO4
Molecular Weight498.06 g/mol
Exact Mass497.23
IUPAC NameN-[3-chloro-4-(7-hydroxy-2-oxochromen-4-yl)phenyl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)Nc1ccc(-c2cc(=O)oc3cc(O)ccc23)c(Cl)c1
InChIInChI=1S/C29H36ClNO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-28(33)31-21-14-16-23(26(30)18-21)25-20-29(34)35-27-19-22(32)15-17-24(25)27/h14-20,32H,2-13H2,1H3,(H,31,33)
InChIKeyHAHRYBHPPNCFDD-UHFFFAOYSA-N
XLogP8.46
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.06
LogP ≤ 58.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]acetic acid
CID 176885523
ethyl 2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]oxybutanoate
CID 170163816
N-[3-chloro-4-[2-oxo-7-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]oxychromen-4-yl]phenyl]tetradecanamide
CID 176668524
2-[[(2R)-2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]oxypropanoyl]-ethylamino]acetic acid
CID 169209209
N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]octanamide
CID 89057127
N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]hexanamide
CID 4562851
5-(dodecanoylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 59125924
[7-(heptanoylamino)-2-oxochromen-4-yl]methylphosphonic acid
CID 167213848
N-(4-bromo-3-chlorophenyl)decanamide
CID 107620607
N'-hydroxy-N-(4-methyl-2-oxochromen-7-yl)octanediamide
CID 53393956
N-[6-(decanoylamino)-9-oxofluoren-2-yl]decanamide
CID 171981229
N-(3-amino-4-chlorophenyl)decanamide
CID 65447970

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(7-hydroxy-2-oxochromen-4-yl)phenyl]tetradecanamide?
The IUPAC name of N-[3-chloro-4-(7-hydroxy-2-oxochromen-4-yl)phenyl]tetradecanamide (CID 169209212) is N-[3-chloro-4-(7-hydroxy-2-oxochromen-4-yl)phenyl]tetradecanamide.
What is the SMILES notation for N-[3-chloro-4-(7-hydroxy-2-oxochromen-4-yl)phenyl]tetradecanamide?
The canonical SMILES for N-[3-chloro-4-(7-hydroxy-2-oxochromen-4-yl)phenyl]tetradecanamide is CCCCCCCCCCCCCC(=O)Nc1ccc(-c2cc(=O)oc3cc(O)ccc23)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-(7-hydroxy-2-oxochromen-4-yl)phenyl]tetradecanamide?
The InChIKey is HAHRYBHPPNCFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClNO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-28(33)31-21-14-16-23(26(30)18-21)25-20-29(34)35-27-19-22(32)15-17-24(25)27/h14-20,32H,2-13H2,1H3,(H,31,33).
What are the key properties of N-[3-chloro-4-(7-hydroxy-2-oxochromen-4-yl)phenyl]tetradecanamide?
N-[3-chloro-4-(7-hydroxy-2-oxochromen-4-yl)phenyl]tetradecanamide has a molecular weight of 498.06 g/mol, XLogP of 8.46, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(7-hydroxy-2-oxochromen-4-yl)phenyl]tetradecanamide is sourced from PubChem (CID 169209212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).