4-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid

C23H21ClFNO4 — CID 17058448

IUPAC4-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid
SMILESCOc1cccc(CNc2ccc(C(=O)O)cc2C)c1OCc1ccc(F)cc1Cl
InChIInChI=1S/C23H21ClFNO4/c1-14-10-15(23(27)28)7-9-20(14)26-12-16-4-3-5-21(29-2)22(16)30-13-17-6-8-18(25)11-19(17)24/h3-11,26H,12-13H2,1-2H3,(H,27,28)
InChIKeyVBEATXPPRCSEAR-UHFFFAOYSA-N
MW429.88 g/mol
LogP5.69
Rot. Bonds8

About 4-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid

4-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid (PubChem CID 17058448) has the molecular formula C23H21ClFNO4 and a molecular weight of 429.88 g/mol. Its IUPAC name is 4-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid
PubChem CID17058448
Molecular FormulaC23H21ClFNO4
Molecular Weight429.88 g/mol
Exact Mass429.11
IUPAC Name4-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid
SMILESCOc1cccc(CNc2ccc(C(=O)O)cc2C)c1OCc1ccc(F)cc1Cl
InChIInChI=1S/C23H21ClFNO4/c1-14-10-15(23(27)28)7-9-20(14)26-12-16-4-3-5-21(29-2)22(16)30-13-17-6-8-18(25)11-19(17)24/h3-11,26H,12-13H2,1-2H3,(H,27,28)
InChIKeyVBEATXPPRCSEAR-UHFFFAOYSA-N
XLogP5.69
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.88
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-ethoxy-3-methoxyphenyl)methylamino]-3-methylbenzoic acid
CID 17059596
4-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbenzoic acid
CID 66540522
4-[[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid;hydrochloride
CID 17056771
4-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 66544348
2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-methylpropan-1-ol;hydrochloride
CID 17056706
4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 17059044
4-methoxy-3-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]benzoic acid
CID 17058758
4-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 66544243
3-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-N-(2-methylpropyl)benzamide
CID 17058200
(1S)-2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1-phenylethanol
CID 29187906
4-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid
CID 66544073
(1S)-N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-phenylethanamine
CID 29187859

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid?
The IUPAC name of 4-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid (CID 17058448) is 4-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid?
The canonical SMILES for 4-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid is COc1cccc(CNc2ccc(C(=O)O)cc2C)c1OCc1ccc(F)cc1Cl.
What is the InChIKey of 4-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid?
The InChIKey is VBEATXPPRCSEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFNO4/c1-14-10-15(23(27)28)7-9-20(14)26-12-16-4-3-5-21(29-2)22(16)30-13-17-6-8-18(25)11-19(17)24/h3-11,26H,12-13H2,1-2H3,(H,27,28).
What are the key properties of 4-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid?
4-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid has a molecular weight of 429.88 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid is sourced from PubChem (CID 17058448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).