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

C24H24ClNO4 — CID 66540433

IUPAC3-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylbenzoic acid
SMILESCOc1cc(CNc2cc(C(=O)O)ccc2C)c(Cl)cc1OCc1ccccc1C
InChIInChI=1S/C24H24ClNO4/c1-15-6-4-5-7-18(15)14-30-23-12-20(25)19(11-22(23)29-3)13-26-21-10-17(24(27)28)9-8-16(21)2/h4-12,26H,13-14H2,1-3H3,(H,27,28)
InChIKeyCWDFNAFXXWUDPF-UHFFFAOYSA-N
MW425.91 g/mol
LogP5.85
Rot. Bonds8

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

3-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylbenzoic acid (PubChem CID 66540433) has the molecular formula C24H24ClNO4 and a molecular weight of 425.91 g/mol. Its IUPAC name is 3-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylbenzoic acid
PubChem CID66540433
Molecular FormulaC24H24ClNO4
Molecular Weight425.91 g/mol
Exact Mass425.14
IUPAC Name3-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylbenzoic acid
SMILESCOc1cc(CNc2cc(C(=O)O)ccc2C)c(Cl)cc1OCc1ccccc1C
InChIInChI=1S/C24H24ClNO4/c1-15-6-4-5-7-18(15)14-30-23-12-20(25)19(11-22(23)29-3)13-26-21-10-17(24(27)28)9-8-16(21)2/h4-12,26H,13-14H2,1-3H3,(H,27,28)
InChIKeyCWDFNAFXXWUDPF-UHFFFAOYSA-N
XLogP5.85
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.91
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid
CID 66540182
3-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylbenzoic acid
CID 66542534
3-[(2-chloro-4,5-diethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 66541685
2-chloro-4-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]benzoic acid
CID 66540453
2-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]acetic acid
CID 66530272
3-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylbenzoic acid
CID 66542403
4-methyl-3-[(2-methylphenyl)methylamino]benzoic acid
CID 17059873
4-[[2-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzoic acid
CID 66540148
4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 17059044
3-[(2-hydroxyphenyl)methylamino]-4-methylbenzoic acid
CID 43727465
3-[(2-ethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 17059260
N-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine
CID 66530240

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylbenzoic acid?
The IUPAC name of 3-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylbenzoic acid (CID 66540433) is 3-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylbenzoic acid?
The canonical SMILES for 3-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylbenzoic acid is COc1cc(CNc2cc(C(=O)O)ccc2C)c(Cl)cc1OCc1ccccc1C.
What is the InChIKey of 3-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylbenzoic acid?
The InChIKey is CWDFNAFXXWUDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClNO4/c1-15-6-4-5-7-18(15)14-30-23-12-20(25)19(11-22(23)29-3)13-26-21-10-17(24(27)28)9-8-16(21)2/h4-12,26H,13-14H2,1-3H3,(H,27,28).
What are the key properties of 3-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylbenzoic acid?
3-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylbenzoic acid has a molecular weight of 425.91 g/mol, XLogP of 5.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylbenzoic acid is sourced from PubChem (CID 66540433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).