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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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).