3-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylbenzoic acid

C24H23ClFNO4 — CID 66542534

IUPAC3-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylbenzoic acid
SMILESCCOc1cc(CNc2cc(C(=O)O)ccc2C)c(Cl)cc1OCc1ccccc1F
InChIInChI=1S/C24H23ClFNO4/c1-3-30-22-11-18(13-27-21-10-16(24(28)29)9-8-15(21)2)19(25)12-23(22)31-14-17-6-4-5-7-20(17)26/h4-12,27H,3,13-14H2,1-2H3,(H,28,29)
InChIKeyYRDMDCNWFOCMAL-UHFFFAOYSA-N
MW443.90 g/mol
LogP6.08
Rot. Bonds9

About 3-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylbenzoic acid

3-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylbenzoic acid (PubChem CID 66542534) has the molecular formula C24H23ClFNO4 and a molecular weight of 443.90 g/mol. Its IUPAC name is 3-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylbenzoic acid
PubChem CID66542534
Molecular FormulaC24H23ClFNO4
Molecular Weight443.90 g/mol
Exact Mass443.13
IUPAC Name3-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylbenzoic acid
SMILESCCOc1cc(CNc2cc(C(=O)O)ccc2C)c(Cl)cc1OCc1ccccc1F
InChIInChI=1S/C24H23ClFNO4/c1-3-30-22-11-18(13-27-21-10-16(24(28)29)9-8-15(21)2)19(25)12-23(22)31-14-17-6-4-5-7-20(17)26/h4-12,27H,3,13-14H2,1-2H3,(H,28,29)
InChIKeyYRDMDCNWFOCMAL-UHFFFAOYSA-N
XLogP6.08
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.90
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylbenzoic acid with MolForge

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Related Compounds

3-[(2-chloro-4,5-diethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 66541685
3-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylbenzoic acid
CID 66542403
3-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylbenzoic acid
CID 66540433
4-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbenzoic acid
CID 66540522
3-[(2-ethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 17059260
4-[[2-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzoic acid
CID 66540148
3-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid
CID 66540182
3-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 66542047
N-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]ethanamine
CID 66531075
4-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid
CID 17059463
4-chloro-N-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]aniline
CID 66542531
2-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid
CID 66530993

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylbenzoic acid?
The IUPAC name of 3-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylbenzoic acid (CID 66542534) is 3-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylbenzoic acid?
The canonical SMILES for 3-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylbenzoic acid is CCOc1cc(CNc2cc(C(=O)O)ccc2C)c(Cl)cc1OCc1ccccc1F.
What is the InChIKey of 3-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylbenzoic acid?
The InChIKey is YRDMDCNWFOCMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFNO4/c1-3-30-22-11-18(13-27-21-10-16(24(28)29)9-8-15(21)2)19(25)12-23(22)31-14-17-6-4-5-7-20(17)26/h4-12,27H,3,13-14H2,1-2H3,(H,28,29).
What are the key properties of 3-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylbenzoic acid?
3-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylbenzoic acid has a molecular weight of 443.90 g/mol, XLogP of 6.08, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylbenzoic acid is sourced from PubChem (CID 66542534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).