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

C24H23ClFNO4 — CID 17059463

IUPAC4-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid
SMILESCCOc1cc(CNc2ccc(C(=O)O)cc2C)cc(Cl)c1OCc1ccccc1F
InChIInChI=1S/C24H23ClFNO4/c1-3-30-22-12-16(13-27-21-9-8-17(24(28)29)10-15(21)2)11-19(25)23(22)31-14-18-6-4-5-7-20(18)26/h4-12,27H,3,13-14H2,1-2H3,(H,28,29)
InChIKeyKTZJEJBBWJCQPF-UHFFFAOYSA-N
MW443.90 g/mol
LogP6.08
Rot. Bonds9

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

4-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid (PubChem CID 17059463) has the molecular formula C24H23ClFNO4 and a molecular weight of 443.90 g/mol. Its IUPAC name is 4-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid
PubChem CID17059463
Molecular FormulaC24H23ClFNO4
Molecular Weight443.90 g/mol
Exact Mass443.13
IUPAC Name4-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid
SMILESCCOc1cc(CNc2ccc(C(=O)O)cc2C)cc(Cl)c1OCc1ccccc1F
InChIInChI=1S/C24H23ClFNO4/c1-3-30-22-12-16(13-27-21-9-8-17(24(28)29)10-15(21)2)11-19(25)23(22)31-14-18-6-4-5-7-20(18)26/h4-12,27H,3,13-14H2,1-2H3,(H,28,29)
InChIKeyKTZJEJBBWJCQPF-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 4-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid with MolForge

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Related Compounds

4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbenzoic acid
CID 17059428
3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylbenzoic acid
CID 17059427
2-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-2-methylpropan-1-ol
CID 4715486
3-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylbenzoic acid
CID 66542534
N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 4717107
3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 17059432
4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-methylbenzoic acid
CID 17059568
2-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66527655
4-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 66544243
N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(2-fluorophenyl)ethanamine
CID 4718662
3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]benzoate
CID 8707056
4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 17059044

Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid?
The IUPAC name of 4-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid (CID 17059463) is 4-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid?
The canonical SMILES for 4-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid is CCOc1cc(CNc2ccc(C(=O)O)cc2C)cc(Cl)c1OCc1ccccc1F.
What is the InChIKey of 4-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid?
The InChIKey is KTZJEJBBWJCQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFNO4/c1-3-30-22-12-16(13-27-21-9-8-17(24(28)29)10-15(21)2)11-19(25)23(22)31-14-18-6-4-5-7-20(18)26/h4-12,27H,3,13-14H2,1-2H3,(H,28,29).
What are the key properties of 4-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid?
4-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-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 4-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid is sourced from PubChem (CID 17059463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).