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

C36H47ClN2O7 — CID 169209209

IUPAC2-[[(2R)-2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]oxypropanoyl]-ethylamino]acetic acid
SMILESCCCCCCCCCCCCCC(=O)Nc1ccc(-c2cc(=O)oc3cc(O[C@H](C)C(=O)N(CC)CC(=O)O)ccc23)c(Cl)c1
InChIInChI=1S/C36H47ClN2O7/c1-4-6-7-8-9-10-11-12-13-14-15-16-33(40)38-26-17-19-28(31(37)21-26)30-23-35(43)46-32-22-27(18-20-29(30)32)45-25(3)36(44)39(5-2)24-34(41)42/h17-23,25H,4-16,24H2,1-3H3,(H,38,40)(H,41,42)/t25-/m1/s1
InChIKeyDZVMQHHOQYBYIY-RUZDIDTESA-N
MW655.23 g/mol
LogP8.45
Rot. Bonds20

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

2-[[(2R)-2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]oxypropanoyl]-ethylamino]acetic acid (PubChem CID 169209209) has the molecular formula C36H47ClN2O7 and a molecular weight of 655.23 g/mol. Its IUPAC name is 2-[[(2R)-2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]oxypropanoyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[(2R)-2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]oxypropanoyl]-ethylamino]acetic acid
PubChem CID169209209
Molecular FormulaC36H47ClN2O7
Molecular Weight655.23 g/mol
Exact Mass654.31
IUPAC Name2-[[(2R)-2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]oxypropanoyl]-ethylamino]acetic acid
SMILESCCCCCCCCCCCCCC(=O)Nc1ccc(-c2cc(=O)oc3cc(O[C@H](C)C(=O)N(CC)CC(=O)O)ccc23)c(Cl)c1
InChIInChI=1S/C36H47ClN2O7/c1-4-6-7-8-9-10-11-12-13-14-15-16-33(40)38-26-17-19-28(31(37)21-26)30-23-35(43)46-32-22-27(18-20-29(30)32)45-25(3)36(44)39(5-2)24-34(41)42/h17-23,25H,4-16,24H2,1-3H3,(H,38,40)(H,41,42)/t25-/m1/s1
InChIKeyDZVMQHHOQYBYIY-RUZDIDTESA-N
XLogP8.45
TPSA126.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.23
LogP ≤ 58.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-oxo-7-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]oxychromen-4-yl]phenyl]tetradecanamide
CID 176668524
ethyl 2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]oxybutanoate
CID 170163816
2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]acetic acid
CID 176885523
N-[3-chloro-4-(7-hydroxy-2-oxochromen-4-yl)phenyl]tetradecanamide
CID 169209212
N-(3-chloro-4-methylphenyl)-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 19191790
[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
6-acetamido-N-(4-methyl-2-oxochromen-7-yl)hexanamide
CID 10758804
propan-2-yl 2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoate
CID 174138415
N'-hydroxy-N-(4-methyl-2-oxochromen-7-yl)octanediamide
CID 53393956
N-[6-(decanoylamino)-9-oxofluoren-2-yl]decanamide
CID 171981229

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]oxypropanoyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[(2R)-2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]oxypropanoyl]-ethylamino]acetic acid (CID 169209209) is 2-[[(2R)-2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]oxypropanoyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[(2R)-2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]oxypropanoyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[(2R)-2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]oxypropanoyl]-ethylamino]acetic acid is CCCCCCCCCCCCCC(=O)Nc1ccc(-c2cc(=O)oc3cc(O[C@H](C)C(=O)N(CC)CC(=O)O)ccc23)c(Cl)c1.
What is the InChIKey of 2-[[(2R)-2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]oxypropanoyl]-ethylamino]acetic acid?
The InChIKey is DZVMQHHOQYBYIY-RUZDIDTESA-N. The full InChI is InChI=1S/C36H47ClN2O7/c1-4-6-7-8-9-10-11-12-13-14-15-16-33(40)38-26-17-19-28(31(37)21-26)30-23-35(43)46-32-22-27(18-20-29(30)32)45-25(3)36(44)39(5-2)24-34(41)42/h17-23,25H,4-16,24H2,1-3H3,(H,38,40)(H,41,42)/t25-/m1/s1.
What are the key properties of 2-[[(2R)-2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]oxypropanoyl]-ethylamino]acetic acid?
2-[[(2R)-2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]oxypropanoyl]-ethylamino]acetic acid has a molecular weight of 655.23 g/mol, XLogP of 8.45, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]oxypropanoyl]-ethylamino]acetic acid is sourced from PubChem (CID 169209209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).