2-[(2-chloronaphthalen-1-yl)methoxy]-4-(diethylamino)benzoic acid;4-(diethylamino)-2-[(2-methylnaphthalen-1-yl)methoxy]benzoic acid;4-(2,5-dimethylpyrrol-1-yl)-2-[(2-methylnaphthalen-1-yl)methoxy]benzoic acid;2-[(2-methylnaphthalen-1-yl)methoxy]benzoic acid

C89H86ClN3O12 — CID 158618945

IUPAC2-[(2-chloronaphthalen-1-yl)methoxy]-4-(diethylamino)benzoic acid;4-(diethylamino)-2-[(2-methylnaphthalen-1-yl)methoxy]benzoic acid;4-(2,5-dimethylpyrrol-1-yl)-2-[(2-methylnaphthalen-1-yl)methoxy]benzoic acid;2-[(2-methylnaphthalen-1-yl)methoxy]benzoic acid
SMILESCCN(CC)c1ccc(C(=O)O)c(OCc2c(C)ccc3ccccc23)c1.CCN(CC)c1ccc(C(=O)O)c(OCc2c(Cl)ccc3ccccc23)c1.Cc1ccc2ccccc2c1COc1cc(-n2c(C)ccc2C)ccc1C(=O)O.Cc1ccc2ccccc2c1COc1ccccc1C(=O)O
InChIInChI=1S/C25H23NO3.C23H25NO3.C22H22ClNO3.C19H16O3/c1-16-8-11-19-6-4-5-7-21(19)23(16)15-29-24-14-20(12-13-22(24)25(27)28)26-17(2)9-10-18(26)3;1-4-24(5-2)18-12-13-20(23(25)26)22(14-18)27-15-21-16(3)10-11-17-8-6-7-9-19(17)21;1-3-24(4-2)16-10-11-18(22(25)26)21(13-16)27-14-19-17-8-6-5-7-15(17)9-12-20(19)23;1-13-10-11-14-6-2-3-7-15(14)17(13)12-22-18-9-5-4-8-16(18)19(20)21/h4-14H,15H2,1-3H3,(H,27,28);6-14H,4-5,15H2,1-3H3,(H,25,26);5-13H,3-4,14H2,1-2H3,(H,25,26);2-11H,12H2,1H3,(H,20,21)
InChIKeyHXTDPCJRODZEFZ-UHFFFAOYSA-N
MW1425.13 g/mol
LogP21.15
Rot. Bonds23

About 2-[(2-chloronaphthalen-1-yl)methoxy]-4-(diethylamino)benzoic acid;4-(diethylamino)-2-[(2-methylnaphthalen-1-yl)methoxy]benzoic acid;4-(2,5-dimethylpyrrol-1-yl)-2-[(2-methylnaphthalen-1-yl)methoxy]benzoic acid;2-[(2-methylnaphthalen-1-yl)methoxy]benzoic acid

2-[(2-chloronaphthalen-1-yl)methoxy]-4-(diethylamino)benzoic acid;4-(diethylamino)-2-[(2-methylnaphthalen-1-yl)methoxy]benzoic acid;4-(2,5-dimethylpyrrol-1-yl)-2-[(2-methylnaphthalen-1-yl)methoxy]benzoic acid;2-[(2-methylnaphthalen-1-yl)methoxy]benzoic acid (PubChem CID 158618945) has the molecular formula C89H86ClN3O12 and a molecular weight of 1425.13 g/mol. Its IUPAC name is 2-[(2-chloronaphthalen-1-yl)methoxy]-4-(diethylamino)benzoic acid;4-(diethylamino)-2-[(2-methylnaphthalen-1-yl)methoxy]benzoic acid;4-(2,5-dimethylpyrrol-1-yl)-2-[(2-methylnaphthalen-1-yl)methoxy]benzoic acid;2-[(2-methylnaphthalen-1-yl)methoxy]benzoic acid.

Molecular Properties

Compound Name2-[(2-chloronaphthalen-1-yl)methoxy]-4-(diethylamino)benzoic acid;4-(diethylamino)-2-[(2-methylnaphthalen-1-yl)methoxy]benzoic acid;4-(2,5-dimethylpyrrol-1-yl)-2-[(2-methylnaphthalen-1-yl)methoxy]benzoic acid;2-[(2-methylnaphthalen-1-yl)methoxy]benzoic acid
PubChem CID158618945
Molecular FormulaC89H86ClN3O12
Molecular Weight1425.13 g/mol
Exact Mass1423.59
IUPAC Name2-[(2-chloronaphthalen-1-yl)methoxy]-4-(diethylamino)benzoic acid;4-(diethylamino)-2-[(2-methylnaphthalen-1-yl)methoxy]benzoic acid;4-(2,5-dimethylpyrrol-1-yl)-2-[(2-methylnaphthalen-1-yl)methoxy]benzoic acid;2-[(2-methylnaphthalen-1-yl)methoxy]benzoic acid
SMILESCCN(CC)c1ccc(C(=O)O)c(OCc2c(C)ccc3ccccc23)c1.CCN(CC)c1ccc(C(=O)O)c(OCc2c(Cl)ccc3ccccc23)c1.Cc1ccc2ccccc2c1COc1cc(-n2c(C)ccc2C)ccc1C(=O)O.Cc1ccc2ccccc2c1COc1ccccc1C(=O)O
InChIInChI=1S/C25H23NO3.C23H25NO3.C22H22ClNO3.C19H16O3/c1-16-8-11-19-6-4-5-7-21(19)23(16)15-29-24-14-20(12-13-22(24)25(27)28)26-17(2)9-10-18(26)3;1-4-24(5-2)18-12-13-20(23(25)26)22(14-18)27-15-21-16(3)10-11-17-8-6-7-9-19(17)21;1-3-24(4-2)16-10-11-18(22(25)26)21(13-16)27-14-19-17-8-6-5-7-15(17)9-12-20(19)23;1-13-10-11-14-6-2-3-7-15(14)17(13)12-22-18-9-5-4-8-16(18)19(20)21/h4-14H,15H2,1-3H3,(H,27,28);6-14H,4-5,15H2,1-3H3,(H,25,26);5-13H,3-4,14H2,1-2H3,(H,25,26);2-11H,12H2,1H3,(H,20,21)
InChIKeyHXTDPCJRODZEFZ-UHFFFAOYSA-N
XLogP21.15
TPSA197.53 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001425.13
LogP ≤ 521.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Analyze 2-[(2-chloronaphthalen-1-yl)methoxy]-4-(diethylamino)benzoic acid;4-(diethylamino)-2-[(2-methylnaphthalen-1-yl)methoxy]benzoic acid;4-(2,5-dimethylpyrrol-1-yl)-2-[(2-methylnaphthalen-1-yl)methoxy]benzoic acid;2-[(2-methylnaphthalen-1-yl)methoxy]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloronaphthalen-1-yl)methoxy]-4-(diethylamino)benzoic acid;4-(diethylamino)-2-[(2-methylnaphthalen-1-yl)methoxy]benzoic acid;4-(2,5-dimethylpyrrol-1-yl)-2-[(2-methylnaphthalen-1-yl)methoxy]benzoic acid;2-[(2-methylnaphthalen-1-yl)methoxy]benzoic acid?
The IUPAC name of 2-[(2-chloronaphthalen-1-yl)methoxy]-4-(diethylamino)benzoic acid;4-(diethylamino)-2-[(2-methylnaphthalen-1-yl)methoxy]benzoic acid;4-(2,5-dimethylpyrrol-1-yl)-2-[(2-methylnaphthalen-1-yl)methoxy]benzoic acid;2-[(2-methylnaphthalen-1-yl)methoxy]benzoic acid (CID 158618945) is 2-[(2-chloronaphthalen-1-yl)methoxy]-4-(diethylamino)benzoic acid;4-(diethylamino)-2-[(2-methylnaphthalen-1-yl)methoxy]benzoic acid;4-(2,5-dimethylpyrrol-1-yl)-2-[(2-methylnaphthalen-1-yl)methoxy]benzoic acid;2-[(2-methylnaphthalen-1-yl)methoxy]benzoic acid.
What is the SMILES notation for 2-[(2-chloronaphthalen-1-yl)methoxy]-4-(diethylamino)benzoic acid;4-(diethylamino)-2-[(2-methylnaphthalen-1-yl)methoxy]benzoic acid;4-(2,5-dimethylpyrrol-1-yl)-2-[(2-methylnaphthalen-1-yl)methoxy]benzoic acid;2-[(2-methylnaphthalen-1-yl)methoxy]benzoic acid?
The canonical SMILES for 2-[(2-chloronaphthalen-1-yl)methoxy]-4-(diethylamino)benzoic acid;4-(diethylamino)-2-[(2-methylnaphthalen-1-yl)methoxy]benzoic acid;4-(2,5-dimethylpyrrol-1-yl)-2-[(2-methylnaphthalen-1-yl)methoxy]benzoic acid;2-[(2-methylnaphthalen-1-yl)methoxy]benzoic acid is CCN(CC)c1ccc(C(=O)O)c(OCc2c(C)ccc3ccccc23)c1.CCN(CC)c1ccc(C(=O)O)c(OCc2c(Cl)ccc3ccccc23)c1.Cc1ccc2ccccc2c1COc1cc(-n2c(C)ccc2C)ccc1C(=O)O.Cc1ccc2ccccc2c1COc1ccccc1C(=O)O.
What is the InChIKey of 2-[(2-chloronaphthalen-1-yl)methoxy]-4-(diethylamino)benzoic acid;4-(diethylamino)-2-[(2-methylnaphthalen-1-yl)methoxy]benzoic acid;4-(2,5-dimethylpyrrol-1-yl)-2-[(2-methylnaphthalen-1-yl)methoxy]benzoic acid;2-[(2-methylnaphthalen-1-yl)methoxy]benzoic acid?
The InChIKey is HXTDPCJRODZEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO3.C23H25NO3.C22H22ClNO3.C19H16O3/c1-16-8-11-19-6-4-5-7-21(19)23(16)15-29-24-14-20(12-13-22(24)25(27)28)26-17(2)9-10-18(26)3;1-4-24(5-2)18-12-13-20(23(25)26)22(14-18)27-15-21-16(3)10-11-17-8-6-7-9-19(17)21;1-3-24(4-2)16-10-11-18(22(25)26)21(13-16)27-14-19-17-8-6-5-7-15(17)9-12-20(19)23;1-13-10-11-14-6-2-3-7-15(14)17(13)12-22-18-9-5-4-8-16(18)19(20)21/h4-14H,15H2,1-3H3,(H,27,28);6-14H,4-5,15H2,1-3H3,(H,25,26);5-13H,3-4,14H2,1-2H3,(H,25,26);2-11H,12H2,1H3,(H,20,21).
What are the key properties of 2-[(2-chloronaphthalen-1-yl)methoxy]-4-(diethylamino)benzoic acid;4-(diethylamino)-2-[(2-methylnaphthalen-1-yl)methoxy]benzoic acid;4-(2,5-dimethylpyrrol-1-yl)-2-[(2-methylnaphthalen-1-yl)methoxy]benzoic acid;2-[(2-methylnaphthalen-1-yl)methoxy]benzoic acid?
2-[(2-chloronaphthalen-1-yl)methoxy]-4-(diethylamino)benzoic acid;4-(diethylamino)-2-[(2-methylnaphthalen-1-yl)methoxy]benzoic acid;4-(2,5-dimethylpyrrol-1-yl)-2-[(2-methylnaphthalen-1-yl)methoxy]benzoic acid;2-[(2-methylnaphthalen-1-yl)methoxy]benzoic acid has a molecular weight of 1425.13 g/mol, XLogP of 21.15, 23 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloronaphthalen-1-yl)methoxy]-4-(diethylamino)benzoic acid;4-(diethylamino)-2-[(2-methylnaphthalen-1-yl)methoxy]benzoic acid;4-(2,5-dimethylpyrrol-1-yl)-2-[(2-methylnaphthalen-1-yl)methoxy]benzoic acid;2-[(2-methylnaphthalen-1-yl)methoxy]benzoic acid is sourced from PubChem (CID 158618945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).