2-[2-[[3-(4-chloro-3-pyrrolidin-3-yloxyphenyl)benzoyl]amino]phenyl]acetic acid

C25H23ClN2O4 — CID 162665674

IUPAC2-[2-[[3-(4-chloro-3-pyrrolidin-3-yloxyphenyl)benzoyl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1NC(=O)c1cccc(-c2ccc(Cl)c(OC3CCNC3)c2)c1
InChIInChI=1S/C25H23ClN2O4/c26-21-9-8-17(13-23(21)32-20-10-11-27-15-20)16-5-3-6-19(12-16)25(31)28-22-7-2-1-4-18(22)14-24(29)30/h1-9,12-13,20,27H,10-11,14-15H2,(H,28,31)(H,29,30)
InChIKeyKZUHMJVXTGQROA-UHFFFAOYSA-N
MW450.92 g/mol
LogP4.63
Rot. Bonds7

About 2-[2-[[3-(4-chloro-3-pyrrolidin-3-yloxyphenyl)benzoyl]amino]phenyl]acetic acid

2-[2-[[3-(4-chloro-3-pyrrolidin-3-yloxyphenyl)benzoyl]amino]phenyl]acetic acid (PubChem CID 162665674) has the molecular formula C25H23ClN2O4 and a molecular weight of 450.92 g/mol. Its IUPAC name is 2-[2-[[3-(4-chloro-3-pyrrolidin-3-yloxyphenyl)benzoyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-(4-chloro-3-pyrrolidin-3-yloxyphenyl)benzoyl]amino]phenyl]acetic acid
PubChem CID162665674
Molecular FormulaC25H23ClN2O4
Molecular Weight450.92 g/mol
Exact Mass450.13
IUPAC Name2-[2-[[3-(4-chloro-3-pyrrolidin-3-yloxyphenyl)benzoyl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1NC(=O)c1cccc(-c2ccc(Cl)c(OC3CCNC3)c2)c1
InChIInChI=1S/C25H23ClN2O4/c26-21-9-8-17(13-23(21)32-20-10-11-27-15-20)16-5-3-6-19(12-16)25(31)28-22-7-2-1-4-18(22)14-24(29)30/h1-9,12-13,20,27H,10-11,14-15H2,(H,28,31)(H,29,30)
InChIKeyKZUHMJVXTGQROA-UHFFFAOYSA-N
XLogP4.63
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.92
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[2-[[3-(4-chloro-3-pyrrolidin-3-yloxyphenyl)benzoyl]amino]phenyl]acetic acid with MolForge

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Related Compounds

Sucnr1-IN-1
CID 154585554
N-[3-chloro-4-[3-(dimethylamino)propoxy]phenyl]-3-(3-hydroxyphenyl)benzamide
CID 118727129
N-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-3-(3-hydroxyphenyl)benzamide
CID 118727134
2-[2-[[3-(4-Chloro-3-piperidin-4-yloxyphenyl)benzoyl]amino]phenyl]acetic acid
CID 162648855
2-[2-[[3-[4-chloro-2-fluoro-3-[(3R)-piperidin-3-yl]oxyphenyl]benzoyl]amino]-5-fluorophenyl]acetic acid
CID 162652581
2-[2-[[3-[4-chloro-3-[(3R)-piperidin-3-yl]oxyphenyl]-2-fluorobenzoyl]amino]phenyl]acetic acid
CID 162656033
2-[2-[[3-[4-chloro-2-fluoro-5-[(3R)-piperidin-3-yl]oxyphenyl]benzoyl]amino]-5-fluorophenyl]acetic acid
CID 162657186
2-[2-[[3-(4-Chloro-3-piperidin-3-yloxyphenyl)benzoyl]amino]phenyl]acetic acid
CID 162658251
2-[2-[[3-[4-chloro-2-fluoro-3-[(3R)-piperidin-3-yl]oxyphenyl]benzoyl]amino]phenyl]acetic acid
CID 162659507
2-[2-[[3-[3-(2-Aminoethoxy)-4-chlorophenyl]benzoyl]amino]phenyl]acetic acid
CID 162664841
2-[2-[[3-[3-(Azetidin-3-yloxy)-4-chlorophenyl]benzoyl]amino]phenyl]acetic acid
CID 162671190
3-{[(2-{[(2-Chlorophenoxy)acetyl]amino}phenyl)carbonyl]amino}benzoic acid
CID 1920848

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(4-chloro-3-pyrrolidin-3-yloxyphenyl)benzoyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[2-[[3-(4-chloro-3-pyrrolidin-3-yloxyphenyl)benzoyl]amino]phenyl]acetic acid (CID 162665674) is 2-[2-[[3-(4-chloro-3-pyrrolidin-3-yloxyphenyl)benzoyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[3-(4-chloro-3-pyrrolidin-3-yloxyphenyl)benzoyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[3-(4-chloro-3-pyrrolidin-3-yloxyphenyl)benzoyl]amino]phenyl]acetic acid is O=C(O)Cc1ccccc1NC(=O)c1cccc(-c2ccc(Cl)c(OC3CCNC3)c2)c1.
What is the InChIKey of 2-[2-[[3-(4-chloro-3-pyrrolidin-3-yloxyphenyl)benzoyl]amino]phenyl]acetic acid?
The InChIKey is KZUHMJVXTGQROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O4/c26-21-9-8-17(13-23(21)32-20-10-11-27-15-20)16-5-3-6-19(12-16)25(31)28-22-7-2-1-4-18(22)14-24(29)30/h1-9,12-13,20,27H,10-11,14-15H2,(H,28,31)(H,29,30).
What are the key properties of 2-[2-[[3-(4-chloro-3-pyrrolidin-3-yloxyphenyl)benzoyl]amino]phenyl]acetic acid?
2-[2-[[3-(4-chloro-3-pyrrolidin-3-yloxyphenyl)benzoyl]amino]phenyl]acetic acid has a molecular weight of 450.92 g/mol, XLogP of 4.63, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(4-chloro-3-pyrrolidin-3-yloxyphenyl)benzoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 162665674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).