ethyl 2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]oxybutanoate

C35H46ClNO6 — CID 170163816

IUPACethyl 2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]oxybutanoate
SMILESCCCCCCCCCCCCCC(=O)Nc1ccc(-c2cc(=O)oc3cc(OC(CC)C(=O)OCC)ccc23)c(Cl)c1
InChIInChI=1S/C35H46ClNO6/c1-4-7-8-9-10-11-12-13-14-15-16-17-33(38)37-25-18-20-27(30(36)22-25)29-24-34(39)43-32-23-26(19-21-28(29)32)42-31(5-2)35(40)41-6-3/h18-24,31H,4-17H2,1-3H3,(H,37,38)
InChIKeyUUDSOUYOQQYJNB-UHFFFAOYSA-N
MW612.21 g/mol
LogP9.47
Rot. Bonds19

About ethyl 2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]oxybutanoate

ethyl 2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]oxybutanoate (PubChem CID 170163816) has the molecular formula C35H46ClNO6 and a molecular weight of 612.21 g/mol. Its IUPAC name is ethyl 2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]oxybutanoate.

Molecular Properties

Compound Nameethyl 2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]oxybutanoate
PubChem CID170163816
Molecular FormulaC35H46ClNO6
Molecular Weight612.21 g/mol
Exact Mass611.30
IUPAC Nameethyl 2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]oxybutanoate
SMILESCCCCCCCCCCCCCC(=O)Nc1ccc(-c2cc(=O)oc3cc(OC(CC)C(=O)OCC)ccc23)c(Cl)c1
InChIInChI=1S/C35H46ClNO6/c1-4-7-8-9-10-11-12-13-14-15-16-17-33(38)37-25-18-20-27(30(36)22-25)29-24-34(39)43-32-23-26(19-21-28(29)32)42-31(5-2)35(40)41-6-3/h18-24,31H,4-17H2,1-3H3,(H,37,38)
InChIKeyUUDSOUYOQQYJNB-UHFFFAOYSA-N
XLogP9.47
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.21
LogP ≤ 59.47
H-Bond Donors ≤ 51
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-(7-hydroxy-2-oxochromen-4-yl)phenyl]tetradecanamide
CID 169209212
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
2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]acetic acid
CID 176885523
N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]octanamide
CID 89057127
ethane;ethyl 2-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]amino]propanoate
CID 167498946
N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]hexanamide
CID 4562851
N-[6-(decanoylamino)-9-oxofluoren-2-yl]decanamide
CID 171981229
ethyl 3-ethoxy-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoate
CID 167497930
propan-2-yl 2-(2-oxo-4-phenylchromen-7-yl)oxybutanoate
CID 23878292
[7-(heptanoylamino)-2-oxochromen-4-yl]methylphosphonic acid
CID 167213848
ethyl (2S)-2-(2-oxo-4-phenylchromen-7-yl)oxy-2-phenylacetate
CID 2277249

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]oxybutanoate?
The IUPAC name of ethyl 2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]oxybutanoate (CID 170163816) is ethyl 2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]oxybutanoate.
What is the SMILES notation for ethyl 2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]oxybutanoate?
The canonical SMILES for ethyl 2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]oxybutanoate is CCCCCCCCCCCCCC(=O)Nc1ccc(-c2cc(=O)oc3cc(OC(CC)C(=O)OCC)ccc23)c(Cl)c1.
What is the InChIKey of ethyl 2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]oxybutanoate?
The InChIKey is UUDSOUYOQQYJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46ClNO6/c1-4-7-8-9-10-11-12-13-14-15-16-17-33(38)37-25-18-20-27(30(36)22-25)29-24-34(39)43-32-23-26(19-21-28(29)32)42-31(5-2)35(40)41-6-3/h18-24,31H,4-17H2,1-3H3,(H,37,38).
What are the key properties of ethyl 2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]oxybutanoate?
ethyl 2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]oxybutanoate has a molecular weight of 612.21 g/mol, XLogP of 9.47, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]oxybutanoate is sourced from PubChem (CID 170163816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).