(2S)-2-(4-butyl-6-chloro-2-oxochromen-7-yl)oxy-N-(pyridin-3-ylmethyl)propanamide

C22H23ClN2O4 — CID 7632762

IUPAC(2S)-2-(4-butyl-6-chloro-2-oxochromen-7-yl)oxy-N-(pyridin-3-ylmethyl)propanamide
SMILESCCCCc1cc(=O)oc2cc(O[C@@H](C)C(=O)NCc3cccnc3)c(Cl)cc12
InChIInChI=1S/C22H23ClN2O4/c1-3-4-7-16-9-21(26)29-19-11-20(18(23)10-17(16)19)28-14(2)22(27)25-13-15-6-5-8-24-12-15/h5-6,8-12,14H,3-4,7,13H2,1-2H3,(H,25,27)/t14-/m0/s1
InChIKeyYQGLMOMMJWCTLF-AWEZNQCLSA-N
MW414.89 g/mol
LogP4.27
Rot. Bonds8

About (2S)-2-(4-butyl-6-chloro-2-oxochromen-7-yl)oxy-N-(pyridin-3-ylmethyl)propanamide

(2S)-2-(4-butyl-6-chloro-2-oxochromen-7-yl)oxy-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 7632762) has the molecular formula C22H23ClN2O4 and a molecular weight of 414.89 g/mol. Its IUPAC name is (2S)-2-(4-butyl-6-chloro-2-oxochromen-7-yl)oxy-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(4-butyl-6-chloro-2-oxochromen-7-yl)oxy-N-(pyridin-3-ylmethyl)propanamide
PubChem CID7632762
Molecular FormulaC22H23ClN2O4
Molecular Weight414.89 g/mol
Exact Mass414.13
IUPAC Name(2S)-2-(4-butyl-6-chloro-2-oxochromen-7-yl)oxy-N-(pyridin-3-ylmethyl)propanamide
SMILESCCCCc1cc(=O)oc2cc(O[C@@H](C)C(=O)NCc3cccnc3)c(Cl)cc12
InChIInChI=1S/C22H23ClN2O4/c1-3-4-7-16-9-21(26)29-19-11-20(18(23)10-17(16)19)28-14(2)22(27)25-13-15-6-5-8-24-12-15/h5-6,8-12,14H,3-4,7,13H2,1-2H3,(H,25,27)/t14-/m0/s1
InChIKeyYQGLMOMMJWCTLF-AWEZNQCLSA-N
XLogP4.27
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxy-N-(pyridin-3-ylmethyl)propanamide
CID 7632037
2-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxy-N-(pyridin-4-ylmethyl)propanamide
CID 4975664
2-(2-oxo-4-propylchromen-7-yl)oxy-N-(pyridin-3-ylmethyl)propanamide
CID 4904334
(2R)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-3-ylmethyl)propanamide
CID 7581419
(2R)-2-(4-ethyl-2-oxochromen-7-yl)oxy-N-(pyridin-3-ylmethyl)propanamide
CID 7580834
4-butyl-6-chloro-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one
CID 2173891
(2S)-2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-(pyridin-4-ylmethyl)propanamide
CID 7632023
(2R)-2-(2,4-dichlorophenoxy)-N-(pyridin-3-ylmethyl)propanamide
CID 881059
(2R)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-N-(pyridin-4-ylmethyl)propanamide
CID 7618429
2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(pyridin-3-ylmethyl)propanamide
CID 4906580
(2R)-2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxypropanoic acid
CID 938033
(2S)-2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxy-N-(3-morpholin-4-ylpropyl)propanamide
CID 29034234

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-butyl-6-chloro-2-oxochromen-7-yl)oxy-N-(pyridin-3-ylmethyl)propanamide?
The IUPAC name of (2S)-2-(4-butyl-6-chloro-2-oxochromen-7-yl)oxy-N-(pyridin-3-ylmethyl)propanamide (CID 7632762) is (2S)-2-(4-butyl-6-chloro-2-oxochromen-7-yl)oxy-N-(pyridin-3-ylmethyl)propanamide.
What is the SMILES notation for (2S)-2-(4-butyl-6-chloro-2-oxochromen-7-yl)oxy-N-(pyridin-3-ylmethyl)propanamide?
The canonical SMILES for (2S)-2-(4-butyl-6-chloro-2-oxochromen-7-yl)oxy-N-(pyridin-3-ylmethyl)propanamide is CCCCc1cc(=O)oc2cc(O[C@@H](C)C(=O)NCc3cccnc3)c(Cl)cc12.
What is the InChIKey of (2S)-2-(4-butyl-6-chloro-2-oxochromen-7-yl)oxy-N-(pyridin-3-ylmethyl)propanamide?
The InChIKey is YQGLMOMMJWCTLF-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H23ClN2O4/c1-3-4-7-16-9-21(26)29-19-11-20(18(23)10-17(16)19)28-14(2)22(27)25-13-15-6-5-8-24-12-15/h5-6,8-12,14H,3-4,7,13H2,1-2H3,(H,25,27)/t14-/m0/s1.
What are the key properties of (2S)-2-(4-butyl-6-chloro-2-oxochromen-7-yl)oxy-N-(pyridin-3-ylmethyl)propanamide?
(2S)-2-(4-butyl-6-chloro-2-oxochromen-7-yl)oxy-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 414.89 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-butyl-6-chloro-2-oxochromen-7-yl)oxy-N-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 7632762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).