4-[2-[[(2-chloro-3-pyridinyl)amino]methyl]-4-naphthalen-1-yloxybut-1-enyl]benzoic acid

C27H23ClN2O3 — CID 90902592

IUPAC4-[2-[[(2-chloro-3-pyridinyl)amino]methyl]-4-naphthalen-1-yloxybut-1-enyl]benzoic acid
SMILESO=C(O)c1ccc(C=C(CCOc2cccc3ccccc23)CNc2cccnc2Cl)cc1
InChIInChI=1S/C27H23ClN2O3/c28-26-24(8-4-15-29-26)30-18-20(17-19-10-12-22(13-11-19)27(31)32)14-16-33-25-9-3-6-21-5-1-2-7-23(21)25/h1-13,15,17,30H,14,16,18H2,(H,31,32)
InChIKeyBPQYCYLGTYZUFV-UHFFFAOYSA-N
MW458.95 g/mol
LogP6.55
Rot. Bonds9

About 4-[2-[[(2-chloro-3-pyridinyl)amino]methyl]-4-naphthalen-1-yloxybut-1-enyl]benzoic acid

4-[2-[[(2-chloro-3-pyridinyl)amino]methyl]-4-naphthalen-1-yloxybut-1-enyl]benzoic acid (PubChem CID 90902592) has the molecular formula C27H23ClN2O3 and a molecular weight of 458.95 g/mol. Its IUPAC name is 4-[2-[[(2-chloro-3-pyridinyl)amino]methyl]-4-naphthalen-1-yloxybut-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[(2-chloro-3-pyridinyl)amino]methyl]-4-naphthalen-1-yloxybut-1-enyl]benzoic acid
PubChem CID90902592
Molecular FormulaC27H23ClN2O3
Molecular Weight458.95 g/mol
Exact Mass458.14
IUPAC Name4-[2-[[(2-chloro-3-pyridinyl)amino]methyl]-4-naphthalen-1-yloxybut-1-enyl]benzoic acid
SMILESO=C(O)c1ccc(C=C(CCOc2cccc3ccccc23)CNc2cccnc2Cl)cc1
InChIInChI=1S/C27H23ClN2O3/c28-26-24(8-4-15-29-26)30-18-20(17-19-10-12-22(13-11-19)27(31)32)14-16-33-25-9-3-6-21-5-1-2-7-23(21)25/h1-13,15,17,30H,14,16,18H2,(H,31,32)
InChIKeyBPQYCYLGTYZUFV-UHFFFAOYSA-N
XLogP6.55
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.95
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[2-[[(2-chloro-3-pyridinyl)amino]methyl]-4-naphthalen-1-yloxybut-1-enyl]benzoic acid with MolForge

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Related Compounds

4-[2-[[(2-chloro-3-pyridinyl)amino]methyl]-4-hydroxy-4-naphthalen-1-ylbut-1-enyl]benzoic acid
CID 173185440
N-hydroxy-4-[(Z)-4-naphthalen-1-yloxy-2-[(pyridin-3-ylamino)methyl]but-1-enyl]benzamide
CID 11633550
N-hydroxy-4-[(Z)-4-naphthalen-1-yloxy-2-[(4-phenylanilino)methyl]but-1-enyl]benzamide
CID 11598751
4-[(E)-2-[[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]methyl]-4-naphthalen-1-yloxybut-1-enyl]-N-hydroxybenzamide
CID 87894878
4-[(Z)-2-[(cyclopentylamino)methyl]-4-naphthalen-1-yloxybut-1-enyl]-N-hydroxybenzamide
CID 11495705
methyl 4-[4-naphthalen-1-yloxy-2-[[(6-nitro-1,3-benzothiazol-2-yl)amino]methyl]but-1-enyl]benzoate
CID 91599520
4-[2-[(3-imidazol-1-ylpropylamino)methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid
CID 66987318
4-[2-[[(1-ethylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid
CID 66987208
methyl 4-[(E)-2-(bromomethyl)-3-naphthalen-1-yloxyprop-1-enyl]benzoate
CID 59245026
4-[2-[[(1-cyclopentylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid
CID 66987184
4-[(Z)-2-[[(1-cyclopropylpyrrolidin-3-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid
CID 66987405
4-[3-(4-tert-butylanilino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzoic acid
CID 142672562

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2-chloro-3-pyridinyl)amino]methyl]-4-naphthalen-1-yloxybut-1-enyl]benzoic acid?
The IUPAC name of 4-[2-[[(2-chloro-3-pyridinyl)amino]methyl]-4-naphthalen-1-yloxybut-1-enyl]benzoic acid (CID 90902592) is 4-[2-[[(2-chloro-3-pyridinyl)amino]methyl]-4-naphthalen-1-yloxybut-1-enyl]benzoic acid.
What is the SMILES notation for 4-[2-[[(2-chloro-3-pyridinyl)amino]methyl]-4-naphthalen-1-yloxybut-1-enyl]benzoic acid?
The canonical SMILES for 4-[2-[[(2-chloro-3-pyridinyl)amino]methyl]-4-naphthalen-1-yloxybut-1-enyl]benzoic acid is O=C(O)c1ccc(C=C(CCOc2cccc3ccccc23)CNc2cccnc2Cl)cc1.
What is the InChIKey of 4-[2-[[(2-chloro-3-pyridinyl)amino]methyl]-4-naphthalen-1-yloxybut-1-enyl]benzoic acid?
The InChIKey is BPQYCYLGTYZUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O3/c28-26-24(8-4-15-29-26)30-18-20(17-19-10-12-22(13-11-19)27(31)32)14-16-33-25-9-3-6-21-5-1-2-7-23(21)25/h1-13,15,17,30H,14,16,18H2,(H,31,32).
What are the key properties of 4-[2-[[(2-chloro-3-pyridinyl)amino]methyl]-4-naphthalen-1-yloxybut-1-enyl]benzoic acid?
4-[2-[[(2-chloro-3-pyridinyl)amino]methyl]-4-naphthalen-1-yloxybut-1-enyl]benzoic acid has a molecular weight of 458.95 g/mol, XLogP of 6.55, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2-chloro-3-pyridinyl)amino]methyl]-4-naphthalen-1-yloxybut-1-enyl]benzoic acid is sourced from PubChem (CID 90902592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).