2-chloro-4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid

C23H21Cl2NO4 — CID 66542751

IUPAC2-chloro-4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid
SMILESCCOc1cc(CNc2ccc(C(=O)O)c(Cl)c2)c(Cl)cc1OCc1ccccc1
InChIInChI=1S/C23H21Cl2NO4/c1-2-29-21-10-16(13-26-17-8-9-18(23(27)28)20(25)11-17)19(24)12-22(21)30-14-15-6-4-3-5-7-15/h3-12,26H,2,13-14H2,1H3,(H,27,28)
InChIKeySWWDHHPZFRQMSY-UHFFFAOYSA-N
MW446.33 g/mol
LogP6.28
Rot. Bonds9

About 2-chloro-4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid

2-chloro-4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid (PubChem CID 66542751) has the molecular formula C23H21Cl2NO4 and a molecular weight of 446.33 g/mol. Its IUPAC name is 2-chloro-4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid
PubChem CID66542751
Molecular FormulaC23H21Cl2NO4
Molecular Weight446.33 g/mol
Exact Mass445.08
IUPAC Name2-chloro-4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid
SMILESCCOc1cc(CNc2ccc(C(=O)O)c(Cl)c2)c(Cl)cc1OCc1ccccc1
InChIInChI=1S/C23H21Cl2NO4/c1-2-29-21-10-16(13-26-17-8-9-18(23(27)28)20(25)11-17)19(24)12-22(21)30-14-15-6-4-3-5-7-15/h3-12,26H,2,13-14H2,1H3,(H,27,28)
InChIKeySWWDHHPZFRQMSY-UHFFFAOYSA-N
XLogP6.28
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.33
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid
CID 66542477
N-[4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]phenyl]acetamide
CID 66542397
2-chloro-4-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzoic acid
CID 66539639
4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 66542133
4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 66540843
N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-4-fluoroaniline
CID 66542323
2-chloro-4-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]benzoic acid
CID 66540453
2-chloro-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]benzoic acid
CID 17058983
N-[3-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]phenyl]-3-methylbutanamide
CID 66542672
2-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-methylbutanoic acid
CID 66530734
N-[(2-chloro-4,5-diethoxyphenyl)methyl]aniline
CID 66541803
5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-chlorobenzoic acid
CID 66544697

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid?
The IUPAC name of 2-chloro-4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid (CID 66542751) is 2-chloro-4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid?
The canonical SMILES for 2-chloro-4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid is CCOc1cc(CNc2ccc(C(=O)O)c(Cl)c2)c(Cl)cc1OCc1ccccc1.
What is the InChIKey of 2-chloro-4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid?
The InChIKey is SWWDHHPZFRQMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2NO4/c1-2-29-21-10-16(13-26-17-8-9-18(23(27)28)20(25)11-17)19(24)12-22(21)30-14-15-6-4-3-5-7-15/h3-12,26H,2,13-14H2,1H3,(H,27,28).
What are the key properties of 2-chloro-4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid?
2-chloro-4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid has a molecular weight of 446.33 g/mol, XLogP of 6.28, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid is sourced from PubChem (CID 66542751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).