2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]acetic acid

C31H38ClNO5 — CID 176885523

IUPAC2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]acetic acid
SMILESCCCCCCCCCCCCCC(=O)Nc1ccc(-c2cc(=O)oc3cc(CC(=O)O)ccc23)c(Cl)c1
InChIInChI=1S/C31H38ClNO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-29(34)33-23-15-17-24(27(32)20-23)26-21-31(37)38-28-18-22(19-30(35)36)14-16-25(26)28/h14-18,20-21H,2-13,19H2,1H3,(H,33,34)(H,35,36)
InChIKeyQCIDVDDAISMQPS-UHFFFAOYSA-N
MW540.10 g/mol
LogP8.38
Rot. Bonds16

About 2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]acetic acid

2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]acetic acid (PubChem CID 176885523) has the molecular formula C31H38ClNO5 and a molecular weight of 540.10 g/mol. Its IUPAC name is 2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]acetic acid
PubChem CID176885523
Molecular FormulaC31H38ClNO5
Molecular Weight540.10 g/mol
Exact Mass539.24
IUPAC Name2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]acetic acid
SMILESCCCCCCCCCCCCCC(=O)Nc1ccc(-c2cc(=O)oc3cc(CC(=O)O)ccc23)c(Cl)c1
InChIInChI=1S/C31H38ClNO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-29(34)33-23-15-17-24(27(32)20-23)26-21-31(37)38-28-18-22(19-30(35)36)14-16-25(26)28/h14-18,20-21H,2-13,19H2,1H3,(H,33,34)(H,35,36)
InChIKeyQCIDVDDAISMQPS-UHFFFAOYSA-N
XLogP8.38
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.10
LogP ≤ 58.38
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

N-[3-chloro-4-(7-hydroxy-2-oxochromen-4-yl)phenyl]tetradecanamide
CID 169209212
ethyl 2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]oxybutanoate
CID 170163816
2-[[(2R)-2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]oxypropanoyl]-ethylamino]acetic acid
CID 169209209
N-[3-chloro-4-[2-oxo-7-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]oxychromen-4-yl]phenyl]tetradecanamide
CID 176668524
[7-(heptanoylamino)-2-oxochromen-4-yl]methylphosphonic acid
CID 167213848
N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]octanamide
CID 89057127
N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]hexanamide
CID 4562851
2-[3-(hexanoylamino)phenyl]acetic acid
CID 65345952
N-(4-bromo-3-chlorophenyl)decanamide
CID 107620607
N'-hydroxy-N-(4-methyl-2-oxochromen-7-yl)octanediamide
CID 53393956
N-(3-amino-4-chlorophenyl)decanamide
CID 65447970
N-[6-(decanoylamino)-9-oxofluoren-2-yl]decanamide
CID 171981229

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]acetic acid?
The IUPAC name of 2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]acetic acid (CID 176885523) is 2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]acetic acid?
The canonical SMILES for 2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]acetic acid is CCCCCCCCCCCCCC(=O)Nc1ccc(-c2cc(=O)oc3cc(CC(=O)O)ccc23)c(Cl)c1.
What is the InChIKey of 2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]acetic acid?
The InChIKey is QCIDVDDAISMQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClNO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-29(34)33-23-15-17-24(27(32)20-23)26-21-31(37)38-28-18-22(19-30(35)36)14-16-25(26)28/h14-18,20-21H,2-13,19H2,1H3,(H,33,34)(H,35,36).
What are the key properties of 2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]acetic acid?
2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]acetic acid has a molecular weight of 540.10 g/mol, XLogP of 8.38, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]acetic acid is sourced from PubChem (CID 176885523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).