2-[4-[4-[(3,4-dichlorobenzoyl)amino]phenoxy]-3-[(pyridine-4-carbonylamino)methyl]phenyl]acetic acid

C28H21Cl2N3O5 — CID 24822361

IUPAC2-[4-[4-[(3,4-dichlorobenzoyl)amino]phenoxy]-3-[(pyridine-4-carbonylamino)methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Oc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)c(CNC(=O)c2ccncc2)c1
InChIInChI=1S/C28H21Cl2N3O5/c29-23-7-2-19(15-24(23)30)28(37)33-21-3-5-22(6-4-21)38-25-8-1-17(14-26(34)35)13-20(25)16-32-27(36)18-9-11-31-12-10-18/h1-13,15H,14,16H2,(H,32,36)(H,33,37)(H,34,35)
InChIKeyQXADRHMZWVAIAX-UHFFFAOYSA-N
MW550.40 g/mol
LogP5.99
Rot. Bonds9

About 2-[4-[4-[(3,4-dichlorobenzoyl)amino]phenoxy]-3-[(pyridine-4-carbonylamino)methyl]phenyl]acetic acid

2-[4-[4-[(3,4-dichlorobenzoyl)amino]phenoxy]-3-[(pyridine-4-carbonylamino)methyl]phenyl]acetic acid (PubChem CID 24822361) has the molecular formula C28H21Cl2N3O5 and a molecular weight of 550.40 g/mol. Its IUPAC name is 2-[4-[4-[(3,4-dichlorobenzoyl)amino]phenoxy]-3-[(pyridine-4-carbonylamino)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[(3,4-dichlorobenzoyl)amino]phenoxy]-3-[(pyridine-4-carbonylamino)methyl]phenyl]acetic acid
PubChem CID24822361
Molecular FormulaC28H21Cl2N3O5
Molecular Weight550.40 g/mol
Exact Mass549.09
IUPAC Name2-[4-[4-[(3,4-dichlorobenzoyl)amino]phenoxy]-3-[(pyridine-4-carbonylamino)methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Oc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)c(CNC(=O)c2ccncc2)c1
InChIInChI=1S/C28H21Cl2N3O5/c29-23-7-2-19(15-24(23)30)28(37)33-21-3-5-22(6-4-21)38-25-8-1-17(14-26(34)35)13-20(25)16-32-27(36)18-9-11-31-12-10-18/h1-13,15H,14,16H2,(H,32,36)(H,33,37)(H,34,35)
InChIKeyQXADRHMZWVAIAX-UHFFFAOYSA-N
XLogP5.99
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.40
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-chloro-4-[4-[[4-(trifluoromethoxy)benzoyl]amino]phenoxy]phenyl]acetic acid
CID 70985116
2-[4-(4-benzamidophenoxy)-3-[(fluorosulfonylamino)methyl]phenyl]acetic acid
CID 59403224
2-[3-chloro-4-[4-[(3,4-dichlorobenzoyl)amino]-3-methylphenoxy]phenyl]acetic acid
CID 70984943
2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[(pyridin-3-ylmethylamino)methyl]phenyl]acetic acid
CID 69088253
2-[4-[4-[(3-chlorobenzoyl)amino]phenoxy]-3-[[(4-fluorophenyl)sulfonylamino]methyl]phenyl]acetic acid
CID 59403222
3,4-dichloro-N-[4-[4-(2-phenylpropan-2-yl)phenoxy]phenyl]benzamide
CID 4507863
N-[[4-[(4-fluorophenyl)carbamoyl]phenyl]methyl]pyridine-4-carboxamide
CID 71918325
3,4-dichloro-N-[4-(methylaminomethyl)phenyl]benzamide
CID 71019742
3,4-dichloro-N-[(4-methoxyphenyl)methyl]benzamide
CID 789214
ethyl 2-[3-chloro-4-[4-[(4-chloro-3-methoxybenzoyl)amino]phenoxy]phenyl]acetate
CID 70984916
1-N-benzyl-3-N-(3,4-dichlorophenyl)benzene-1,3-dicarboxamide
CID 109054182
3-chloro-4-methoxy-N-(pyridin-4-ylmethyl)benzamide
CID 6472060

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(3,4-dichlorobenzoyl)amino]phenoxy]-3-[(pyridine-4-carbonylamino)methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-[(3,4-dichlorobenzoyl)amino]phenoxy]-3-[(pyridine-4-carbonylamino)methyl]phenyl]acetic acid (CID 24822361) is 2-[4-[4-[(3,4-dichlorobenzoyl)amino]phenoxy]-3-[(pyridine-4-carbonylamino)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[(3,4-dichlorobenzoyl)amino]phenoxy]-3-[(pyridine-4-carbonylamino)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-[(3,4-dichlorobenzoyl)amino]phenoxy]-3-[(pyridine-4-carbonylamino)methyl]phenyl]acetic acid is O=C(O)Cc1ccc(Oc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)c(CNC(=O)c2ccncc2)c1.
What is the InChIKey of 2-[4-[4-[(3,4-dichlorobenzoyl)amino]phenoxy]-3-[(pyridine-4-carbonylamino)methyl]phenyl]acetic acid?
The InChIKey is QXADRHMZWVAIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl2N3O5/c29-23-7-2-19(15-24(23)30)28(37)33-21-3-5-22(6-4-21)38-25-8-1-17(14-26(34)35)13-20(25)16-32-27(36)18-9-11-31-12-10-18/h1-13,15H,14,16H2,(H,32,36)(H,33,37)(H,34,35).
What are the key properties of 2-[4-[4-[(3,4-dichlorobenzoyl)amino]phenoxy]-3-[(pyridine-4-carbonylamino)methyl]phenyl]acetic acid?
2-[4-[4-[(3,4-dichlorobenzoyl)amino]phenoxy]-3-[(pyridine-4-carbonylamino)methyl]phenyl]acetic acid has a molecular weight of 550.40 g/mol, XLogP of 5.99, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(3,4-dichlorobenzoyl)amino]phenoxy]-3-[(pyridine-4-carbonylamino)methyl]phenyl]acetic acid is sourced from PubChem (CID 24822361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).