calcium;2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid;hydride

C21H19CaCl2NO2 — CID 173213625

IUPACcalcium;2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid;hydride
SMILESO=C(O)c1ccccc1Nc1ccc(CCc2ccc(Cl)c(Cl)c2)cc1.[Ca+2].[H-].[H-]
InChIInChI=1S/C21H17Cl2NO2.Ca.2H/c22-18-12-9-15(13-19(18)23)6-5-14-7-10-16(11-8-14)24-20-4-2-1-3-17(20)21(25)26;;;/h1-4,7-13,24H,5-6H2,(H,25,26);;;/q;+2;2*-1
InChIKeyLAPKEERHMJRERX-UHFFFAOYSA-N
MW428.37 g/mol
LogP6.06
Rot. Bonds6

About calcium;2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid;hydride

calcium;2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid;hydride (PubChem CID 173213625) has the molecular formula C21H19CaCl2NO2 and a molecular weight of 428.37 g/mol. Its IUPAC name is calcium;2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid;hydride.

Molecular Properties

Compound Namecalcium;2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid;hydride
PubChem CID173213625
Molecular FormulaC21H19CaCl2NO2
Molecular Weight428.37 g/mol
Exact Mass427.04
IUPAC Namecalcium;2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid;hydride
SMILESO=C(O)c1ccccc1Nc1ccc(CCc2ccc(Cl)c(Cl)c2)cc1.[Ca+2].[H-].[H-]
InChIInChI=1S/C21H17Cl2NO2.Ca.2H/c22-18-12-9-15(13-19(18)23)6-5-14-7-10-16(11-8-14)24-20-4-2-1-3-17(20)21(25)26;;;/h1-4,7-13,24H,5-6H2,(H,25,26);;;/q;+2;2*-1
InChIKeyLAPKEERHMJRERX-UHFFFAOYSA-N
XLogP6.06
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.37
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[5-(3,4-dichlorophenyl)pentyl]anilino]benzoic acid
CID 22269764
2-[4-[2-(3-chloro-4-methylphenyl)ethyl]anilino]benzoic acid
CID 22269838
2-[2-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid
CID 22269852
2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzene-1,3-dicarboxylic acid
CID 141034567
2-[4-[2-(2,4-dichlorophenyl)ethyl]anilino]benzoic acid
CID 22269755
2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-5-methoxybenzoic acid
CID 22269685
2-(4-chloroanilino)-4-(2-phenylethyl)benzoic acid
CID 68959417
2-[4-[2-[4-(N-phenylanilino)phenyl]ethyl]anilino]benzoic acid
CID 22269829
2-(4-decylanilino)benzoic acid
CID 44539112
2-anilinobenzoic acid;N-phenylaniline
CID 68732454
2-[(2-chlorobenzoyl)amino]-4-(2-phenylethyl)benzoic acid
CID 67344362
2-(4-hydroxyanilino)benzoic acid
CID 11593806

Frequently Asked Questions

What is the IUPAC name of calcium;2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid;hydride?
The IUPAC name of calcium;2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid;hydride (CID 173213625) is calcium;2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid;hydride.
What is the SMILES notation for calcium;2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid;hydride?
The canonical SMILES for calcium;2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid;hydride is O=C(O)c1ccccc1Nc1ccc(CCc2ccc(Cl)c(Cl)c2)cc1.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid;hydride?
The InChIKey is LAPKEERHMJRERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2NO2.Ca.2H/c22-18-12-9-15(13-19(18)23)6-5-14-7-10-16(11-8-14)24-20-4-2-1-3-17(20)21(25)26;;;/h1-4,7-13,24H,5-6H2,(H,25,26);;;/q;+2;2*-1.
What are the key properties of calcium;2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid;hydride?
calcium;2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid;hydride has a molecular weight of 428.37 g/mol, XLogP of 6.06, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid;hydride is sourced from PubChem (CID 173213625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).