2,2-bis[4-[bis[(4-chlorophenyl)methyl]amino]phenyl]propanoic acid

C43H36Cl4N2O2 — CID 19868057

IUPAC2,2-bis[4-[bis[(4-chlorophenyl)methyl]amino]phenyl]propanoic acid
SMILESCC(C(=O)O)(c1ccc(N(Cc2ccc(Cl)cc2)Cc2ccc(Cl)cc2)cc1)c1ccc(N(Cc2ccc(Cl)cc2)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C43H36Cl4N2O2/c1-43(42(50)51,34-10-22-40(23-11-34)48(26-30-2-14-36(44)15-3-30)27-31-4-16-37(45)17-5-31)35-12-24-41(25-13-35)49(28-32-6-18-38(46)19-7-32)29-33-8-20-39(47)21-9-33/h2-25H,26-29H2,1H3,(H,50,51)
InChIKeyGYEYRYXCSXJUGD-UHFFFAOYSA-N
MW754.59 g/mol
LogP12.10
Rot. Bonds13

About 2,2-bis[4-[bis[(4-chlorophenyl)methyl]amino]phenyl]propanoic acid

2,2-bis[4-[bis[(4-chlorophenyl)methyl]amino]phenyl]propanoic acid (PubChem CID 19868057) has the molecular formula C43H36Cl4N2O2 and a molecular weight of 754.59 g/mol. Its IUPAC name is 2,2-bis[4-[bis[(4-chlorophenyl)methyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2,2-bis[4-[bis[(4-chlorophenyl)methyl]amino]phenyl]propanoic acid
PubChem CID19868057
Molecular FormulaC43H36Cl4N2O2
Molecular Weight754.59 g/mol
Exact Mass752.15
IUPAC Name2,2-bis[4-[bis[(4-chlorophenyl)methyl]amino]phenyl]propanoic acid
SMILESCC(C(=O)O)(c1ccc(N(Cc2ccc(Cl)cc2)Cc2ccc(Cl)cc2)cc1)c1ccc(N(Cc2ccc(Cl)cc2)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C43H36Cl4N2O2/c1-43(42(50)51,34-10-22-40(23-11-34)48(26-30-2-14-36(44)15-3-30)27-31-4-16-37(45)17-5-31)35-12-24-41(25-13-35)49(28-32-6-18-38(46)19-7-32)29-33-8-20-39(47)21-9-33/h2-25H,26-29H2,1H3,(H,50,51)
InChIKeyGYEYRYXCSXJUGD-UHFFFAOYSA-N
XLogP12.10
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.59
LogP ≤ 512.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(dibenzylamino)phenyl]-2-phenylpropanoic acid
CID 19868014
2,2-bis(4-chlorophenyl)-N-methylpropanamide;2,2-bis(4-chlorophenyl)propanoic acid
CID 157252881
4-[3-[4-chloro-N-[(4-chlorophenyl)methyl]anilino]propoxy]benzoic acid
CID 14882883
3-[N-[(4-chlorophenyl)methyl]anilino]-2-methylpropanoic acid
CID 82317397
4-tert-butyl-N-[(4-chlorophenyl)methyl]-N-methylbenzamide
CID 99955818
1-[(4-chlorophenyl)methyl]-1-methylhydrazine;2,2,2-trifluoroacetic acid
CID 24798854
2-(4-chlorophenyl)-2-hydroxypropanoic acid
CID 10013044
(2S)-3-(4-chlorophenyl)-2-hydroxy-2-methylpropanoic acid
CID 130693679
4-[[N-[(4-carboxyphenyl)methyl]anilino]methyl]benzoic acid
CID 101475742
(2R)-2-(4-chlorophenyl)-2-(dimethylamino)propanoic acid
CID 51887906
3-(4-chlorophenyl)-2-methyl-2-(methylamino)propanoic acid
CID 24978280
3-[N-[(4-chlorophenyl)methyl]-4-methoxyanilino]propanamide
CID 24561175

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[4-[bis[(4-chlorophenyl)methyl]amino]phenyl]propanoic acid?
The IUPAC name of 2,2-bis[4-[bis[(4-chlorophenyl)methyl]amino]phenyl]propanoic acid (CID 19868057) is 2,2-bis[4-[bis[(4-chlorophenyl)methyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 2,2-bis[4-[bis[(4-chlorophenyl)methyl]amino]phenyl]propanoic acid?
The canonical SMILES for 2,2-bis[4-[bis[(4-chlorophenyl)methyl]amino]phenyl]propanoic acid is CC(C(=O)O)(c1ccc(N(Cc2ccc(Cl)cc2)Cc2ccc(Cl)cc2)cc1)c1ccc(N(Cc2ccc(Cl)cc2)Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 2,2-bis[4-[bis[(4-chlorophenyl)methyl]amino]phenyl]propanoic acid?
The InChIKey is GYEYRYXCSXJUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36Cl4N2O2/c1-43(42(50)51,34-10-22-40(23-11-34)48(26-30-2-14-36(44)15-3-30)27-31-4-16-37(45)17-5-31)35-12-24-41(25-13-35)49(28-32-6-18-38(46)19-7-32)29-33-8-20-39(47)21-9-33/h2-25H,26-29H2,1H3,(H,50,51).
What are the key properties of 2,2-bis[4-[bis[(4-chlorophenyl)methyl]amino]phenyl]propanoic acid?
2,2-bis[4-[bis[(4-chlorophenyl)methyl]amino]phenyl]propanoic acid has a molecular weight of 754.59 g/mol, XLogP of 12.10, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[4-[bis[(4-chlorophenyl)methyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 19868057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).