bis(2-(2,6-dichloro-3-methylanilino)benzoic acid);4-pyridin-4-ylpyridine

C38H30Cl4N4O4 — CID 139145966

IUPACbis(2-(2,6-dichloro-3-methylanilino)benzoic acid);4-pyridin-4-ylpyridine
SMILESCc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl.Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/2C14H11Cl2NO2.C10H8N2/c2*1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19;1-5-11-6-2-9(1)10-3-7-12-8-4-10/h2*2-7,17H,1H3,(H,18,19);1-8H
InChIKeyMJALQGRFBMHQER-UHFFFAOYSA-N
MW748.49 g/mol
LogP11.63
Rot. Bonds7

About bis(2-(2,6-dichloro-3-methylanilino)benzoic acid);4-pyridin-4-ylpyridine

bis(2-(2,6-dichloro-3-methylanilino)benzoic acid);4-pyridin-4-ylpyridine (PubChem CID 139145966) has the molecular formula C38H30Cl4N4O4 and a molecular weight of 748.49 g/mol. Its IUPAC name is bis(2-(2,6-dichloro-3-methylanilino)benzoic acid);4-pyridin-4-ylpyridine.

Molecular Properties

Compound Namebis(2-(2,6-dichloro-3-methylanilino)benzoic acid);4-pyridin-4-ylpyridine
PubChem CID139145966
Molecular FormulaC38H30Cl4N4O4
Molecular Weight748.49 g/mol
Exact Mass746.10
IUPAC Namebis(2-(2,6-dichloro-3-methylanilino)benzoic acid);4-pyridin-4-ylpyridine
SMILESCc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl.Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/2C14H11Cl2NO2.C10H8N2/c2*1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19;1-5-11-6-2-9(1)10-3-7-12-8-4-10/h2*2-7,17H,1H3,(H,18,19);1-8H
InChIKeyMJALQGRFBMHQER-UHFFFAOYSA-N
XLogP11.63
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.49
LogP ≤ 511.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

6-(2,6-dichloro-3-methylanilino)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 164516784
2-(2-carboxyanilino)-3-chloro-4-methylbenzoic acid
CID 21128606
2-(3,6-dichloro-2-methylanilino)benzoic acid
CID 76852316
sodium;2-(2,6-dichloro-3-methylanilino)benzoate;hydrate
CID 23663959
sodium;2-(2,6-dichloro-3-methylanilino)benzoate;dihydrate
CID 23702523
2-(2,6-dichloro-3-methylanilino)-N-(hydroxymethyl)benzamide
CID 57034426
2-[2-(2,6-dichloro-3-methylanilino)benzoyl]oxyacetic acid
CID 19842359
N-[1-[2-(2,6-dichloro-3-methylanilino)phenyl]ethylidene]hydroxylamine
CID 86744462
4-butyl-1,2-diphenylpyrazolidine-3,5-dione;2-(2,6-dichloro-3-methylanilino)benzoic acid
CID 174808608
azane;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate
CID 70150385
butane;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate
CID 70500245
acetic acid;2-(diethylamino)ethyl 2-(2,6-dichloro-3-methylanilino)benzoate
CID 24752851

Frequently Asked Questions

What is the IUPAC name of bis(2-(2,6-dichloro-3-methylanilino)benzoic acid);4-pyridin-4-ylpyridine?
The IUPAC name of bis(2-(2,6-dichloro-3-methylanilino)benzoic acid);4-pyridin-4-ylpyridine (CID 139145966) is bis(2-(2,6-dichloro-3-methylanilino)benzoic acid);4-pyridin-4-ylpyridine.
What is the SMILES notation for bis(2-(2,6-dichloro-3-methylanilino)benzoic acid);4-pyridin-4-ylpyridine?
The canonical SMILES for bis(2-(2,6-dichloro-3-methylanilino)benzoic acid);4-pyridin-4-ylpyridine is Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl.Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl.c1cc(-c2ccncc2)ccn1.
What is the InChIKey of bis(2-(2,6-dichloro-3-methylanilino)benzoic acid);4-pyridin-4-ylpyridine?
The InChIKey is MJALQGRFBMHQER-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H11Cl2NO2.C10H8N2/c2*1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19;1-5-11-6-2-9(1)10-3-7-12-8-4-10/h2*2-7,17H,1H3,(H,18,19);1-8H.
What are the key properties of bis(2-(2,6-dichloro-3-methylanilino)benzoic acid);4-pyridin-4-ylpyridine?
bis(2-(2,6-dichloro-3-methylanilino)benzoic acid);4-pyridin-4-ylpyridine has a molecular weight of 748.49 g/mol, XLogP of 11.63, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(2,6-dichloro-3-methylanilino)benzoic acid);4-pyridin-4-ylpyridine is sourced from PubChem (CID 139145966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).