4-[2-[[4-chloro-3-(3-cyanocyclohepta[b]pyridin-2-yl)benzoyl]-methylamino]phenoxy]butanoic acid

C29H22ClN3O4 — CID 145491109

IUPAC4-[2-[[4-chloro-3-(3-cyanocyclohepta[b]pyridin-2-yl)benzoyl]-methylamino]phenoxy]butanoic acid
SMILESCN(C(=O)c1ccc(Cl)c(-c2nc3c(cc2C#N)C=C=CC=C3)c1)c1ccccc1OCCCC(=O)O
InChIInChI=1S/C29H22ClN3O4/c1-33(25-10-5-6-11-26(25)37-15-7-12-27(34)35)29(36)20-13-14-23(30)22(17-20)28-21(18-31)16-19-8-3-2-4-9-24(19)32-28/h2,4-6,8-11,13-14,16-17H,7,12,15H2,1H3,(H,34,35)
InChIKeyXFLVLJRREXEKMW-UHFFFAOYSA-N
MW511.97 g/mol
LogP5.99
Rot. Bonds8

About 4-[2-[[4-chloro-3-(3-cyanocyclohepta[b]pyridin-2-yl)benzoyl]-methylamino]phenoxy]butanoic acid

4-[2-[[4-chloro-3-(3-cyanocyclohepta[b]pyridin-2-yl)benzoyl]-methylamino]phenoxy]butanoic acid (PubChem CID 145491109) has the molecular formula C29H22ClN3O4 and a molecular weight of 511.97 g/mol. Its IUPAC name is 4-[2-[[4-chloro-3-(3-cyanocyclohepta[b]pyridin-2-yl)benzoyl]-methylamino]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[[4-chloro-3-(3-cyanocyclohepta[b]pyridin-2-yl)benzoyl]-methylamino]phenoxy]butanoic acid
PubChem CID145491109
Molecular FormulaC29H22ClN3O4
Molecular Weight511.97 g/mol
Exact Mass511.13
IUPAC Name4-[2-[[4-chloro-3-(3-cyanocyclohepta[b]pyridin-2-yl)benzoyl]-methylamino]phenoxy]butanoic acid
SMILESCN(C(=O)c1ccc(Cl)c(-c2nc3c(cc2C#N)C=C=CC=C3)c1)c1ccccc1OCCCC(=O)O
InChIInChI=1S/C29H22ClN3O4/c1-33(25-10-5-6-11-26(25)37-15-7-12-27(34)35)29(36)20-13-14-23(30)22(17-20)28-21(18-31)16-19-8-3-2-4-9-24(19)32-28/h2,4-6,8-11,13-14,16-17H,7,12,15H2,1H3,(H,34,35)
InChIKeyXFLVLJRREXEKMW-UHFFFAOYSA-N
XLogP5.99
TPSA103.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.97
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[[4-chloro-3-[4-prop-1-ynyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]butanoic acid
CID 68603050
N-[2-(5-amino-5-oxopentoxy)phenyl]-4-chloro-3-(6-chloro-4-methyl-3-pyridinyl)-N-methylbenzamide
CID 141327327
N-[2-[3-(2-aminoethylamino)-3-oxopropoxy]phenyl]-4-chloro-3-[4-cyano-2-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide
CID 91039001
4-chloro-3-(3-cyano-6-fluoroquinolin-2-yl)-N-methyl-N-phenylbenzamide
CID 141220003
tert-butyl (2S)-1-[3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propyl]pyrrolidine-2-carboxylate
CID 68604968
3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methylphenoxy]propanoic acid
CID 25159257
tert-butyl N-[2-[3-[2-[[4-chloro-3-[4-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoylamino]ethyl]carbamate
CID 151830206
1-(1-iodocyclohexyl)oxycarbonyloxyethyl 3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoate
CID 68721513
6-[2-[methyl-[4-[(2-phenylbenzoyl)amino]benzoyl]amino]phenoxy]hexanoic acid
CID 22010932
4-chloro-3-[2-cyano-4-(trifluoromethyl)phenyl]-N-[2-(3-hydroxypropoxy)-6-methylphenyl]-N-methylbenzamide
CID 59370340
tert-butyl 2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 171803958
4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[3-oxo-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]phenyl]benzamide
CID 171803949

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-chloro-3-(3-cyanocyclohepta[b]pyridin-2-yl)benzoyl]-methylamino]phenoxy]butanoic acid?
The IUPAC name of 4-[2-[[4-chloro-3-(3-cyanocyclohepta[b]pyridin-2-yl)benzoyl]-methylamino]phenoxy]butanoic acid (CID 145491109) is 4-[2-[[4-chloro-3-(3-cyanocyclohepta[b]pyridin-2-yl)benzoyl]-methylamino]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-[[4-chloro-3-(3-cyanocyclohepta[b]pyridin-2-yl)benzoyl]-methylamino]phenoxy]butanoic acid?
The canonical SMILES for 4-[2-[[4-chloro-3-(3-cyanocyclohepta[b]pyridin-2-yl)benzoyl]-methylamino]phenoxy]butanoic acid is CN(C(=O)c1ccc(Cl)c(-c2nc3c(cc2C#N)C=C=CC=C3)c1)c1ccccc1OCCCC(=O)O.
What is the InChIKey of 4-[2-[[4-chloro-3-(3-cyanocyclohepta[b]pyridin-2-yl)benzoyl]-methylamino]phenoxy]butanoic acid?
The InChIKey is XFLVLJRREXEKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClN3O4/c1-33(25-10-5-6-11-26(25)37-15-7-12-27(34)35)29(36)20-13-14-23(30)22(17-20)28-21(18-31)16-19-8-3-2-4-9-24(19)32-28/h2,4-6,8-11,13-14,16-17H,7,12,15H2,1H3,(H,34,35).
What are the key properties of 4-[2-[[4-chloro-3-(3-cyanocyclohepta[b]pyridin-2-yl)benzoyl]-methylamino]phenoxy]butanoic acid?
4-[2-[[4-chloro-3-(3-cyanocyclohepta[b]pyridin-2-yl)benzoyl]-methylamino]phenoxy]butanoic acid has a molecular weight of 511.97 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-chloro-3-(3-cyanocyclohepta[b]pyridin-2-yl)benzoyl]-methylamino]phenoxy]butanoic acid is sourced from PubChem (CID 145491109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).