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

C23H22ClNO4 — CID 66542477

IUPAC4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid
SMILESCCOc1cc(CNc2ccc(C(=O)O)cc2)c(Cl)cc1OCc1ccccc1
InChIInChI=1S/C23H22ClNO4/c1-2-28-21-12-18(14-25-19-10-8-17(9-11-19)23(26)27)20(24)13-22(21)29-15-16-6-4-3-5-7-16/h3-13,25H,2,14-15H2,1H3,(H,26,27)
InChIKeyZTXMDKSNNBBKSA-UHFFFAOYSA-N
MW411.89 g/mol
LogP5.63
Rot. Bonds9

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

4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid (PubChem CID 66542477) has the molecular formula C23H22ClNO4 and a molecular weight of 411.89 g/mol. Its IUPAC name is 4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid
PubChem CID66542477
Molecular FormulaC23H22ClNO4
Molecular Weight411.89 g/mol
Exact Mass411.12
IUPAC Name4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid
SMILESCCOc1cc(CNc2ccc(C(=O)O)cc2)c(Cl)cc1OCc1ccccc1
InChIInChI=1S/C23H22ClNO4/c1-2-28-21-12-18(14-25-19-10-8-17(9-11-19)23(26)27)20(24)13-22(21)29-15-16-6-4-3-5-7-16/h3-13,25H,2,14-15H2,1H3,(H,26,27)
InChIKeyZTXMDKSNNBBKSA-UHFFFAOYSA-N
XLogP5.63
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.89
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]phenyl]acetamide
CID 66542397
2-chloro-4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid
CID 66542751
N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-4-fluoroaniline
CID 66542323
4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]benzoic acid
CID 66540688
N-[(2-chloro-4,5-diethoxyphenyl)methyl]aniline
CID 66541803
ethyl 4-[(2-chloro-4,5-diethoxyphenyl)methylamino]benzoate
CID 66542035
4-[[2-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzoic acid
CID 66540148
4-[[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid
CID 66531122
3-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylbenzoic acid
CID 66542403
2-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-methylbutanoic acid
CID 66530734
N-[3-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]phenyl]-3-methylbutanamide
CID 66542672
N-[4-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]phenyl]-2-methylpropanamide
CID 66539785

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid?
The IUPAC name of 4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid (CID 66542477) is 4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid.
What is the SMILES notation for 4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid?
The canonical SMILES for 4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid is CCOc1cc(CNc2ccc(C(=O)O)cc2)c(Cl)cc1OCc1ccccc1.
What is the InChIKey of 4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid?
The InChIKey is ZTXMDKSNNBBKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO4/c1-2-28-21-12-18(14-25-19-10-8-17(9-11-19)23(26)27)20(24)13-22(21)29-15-16-6-4-3-5-7-16/h3-13,25H,2,14-15H2,1H3,(H,26,27).
What are the key properties of 4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid?
4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid has a molecular weight of 411.89 g/mol, XLogP of 5.63, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid is sourced from PubChem (CID 66542477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).