3-[[6-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-5-hydroxynaphthalen-1-yl]amino]prop-2-ynoic acid

C26H26N2O5 — CID 20589160

IUPAC3-[[6-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-5-hydroxynaphthalen-1-yl]amino]prop-2-ynoic acid
SMILESCc1ccc(OCCCCNC(=O)c2ccc3c(NC#CC(=O)O)cccc3c2O)c(C)c1
InChIInChI=1S/C26H26N2O5/c1-17-8-11-23(18(2)16-17)33-15-4-3-13-28-26(32)21-10-9-19-20(25(21)31)6-5-7-22(19)27-14-12-24(29)30/h5-11,16,27,31H,3-4,13,15H2,1-2H3,(H,28,32)(H,29,30)
InChIKeyRVJBGPATUUEJBA-UHFFFAOYSA-N
MW446.50 g/mol
LogP4.21
Rot. Bonds8

About 3-[[6-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-5-hydroxynaphthalen-1-yl]amino]prop-2-ynoic acid

3-[[6-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-5-hydroxynaphthalen-1-yl]amino]prop-2-ynoic acid (PubChem CID 20589160) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is 3-[[6-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-5-hydroxynaphthalen-1-yl]amino]prop-2-ynoic acid.

Molecular Properties

Compound Name3-[[6-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-5-hydroxynaphthalen-1-yl]amino]prop-2-ynoic acid
PubChem CID20589160
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Name3-[[6-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-5-hydroxynaphthalen-1-yl]amino]prop-2-ynoic acid
SMILESCc1ccc(OCCCCNC(=O)c2ccc3c(NC#CC(=O)O)cccc3c2O)c(C)c1
InChIInChI=1S/C26H26N2O5/c1-17-8-11-23(18(2)16-17)33-15-4-3-13-28-26(32)21-10-9-19-20(25(21)31)6-5-7-22(19)27-14-12-24(29)30/h5-11,16,27,31H,3-4,13,15H2,1-2H3,(H,28,32)(H,29,30)
InChIKeyRVJBGPATUUEJBA-UHFFFAOYSA-N
XLogP4.21
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[5-hydroxy-6-[4-[4-methyl-2-(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]naphthalen-1-yl]amino]prop-2-ynoic acid
CID 22085882
N-[4-(2,4-dimethylphenoxy)butyl]-1-hydroxynaphthalene-2-carboxamide
CID 22948480
4-cyclohexyloxy-N-[4-(2,4-dimethylphenoxy)butyl]-1-hydroxynaphthalene-2-carboxamide
CID 58658276
N-[(2,4-dimethylphenoxy)methyl]-1-hydroxynaphthalene-2-carboxamide
CID 54134586
N-[2-(2,4-dimethylphenoxy)ethyl]-2-hydroxybenzamide
CID 31448668
4-(2-butoxy-5-methylphenyl)sulfanyl-N-dodecyl-1-hydroxynaphthalene-2-carboxamide
CID 59109681
4-[4-[3-(2,4-dimethylphenoxy)propylcarbamoyl]phenoxy]-N-ethyl-5-formyl-1-hydroxynaphthalene-2-carboxamide
CID 22095856
N-[3-(2,4-dimethylphenoxy)propyl]propanamide
CID 20669618
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-(5-methylbenzotriazol-2-yl)naphthalene-2-carboxamide
CID 91696288
4-chloro-N-[2-(2,4-dimethylphenoxy)ethyl]-2-fluorobenzamide
CID 8531985
4-bromo-N-[2-(2,4-dimethylphenoxy)ethyl]-2-fluorobenzamide
CID 8531936
N-[2-[2-(2,4-dimethylphenoxy)ethylcarbamoylamino]ethyl]benzamide
CID 36962711

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-5-hydroxynaphthalen-1-yl]amino]prop-2-ynoic acid?
The IUPAC name of 3-[[6-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-5-hydroxynaphthalen-1-yl]amino]prop-2-ynoic acid (CID 20589160) is 3-[[6-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-5-hydroxynaphthalen-1-yl]amino]prop-2-ynoic acid.
What is the SMILES notation for 3-[[6-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-5-hydroxynaphthalen-1-yl]amino]prop-2-ynoic acid?
The canonical SMILES for 3-[[6-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-5-hydroxynaphthalen-1-yl]amino]prop-2-ynoic acid is Cc1ccc(OCCCCNC(=O)c2ccc3c(NC#CC(=O)O)cccc3c2O)c(C)c1.
What is the InChIKey of 3-[[6-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-5-hydroxynaphthalen-1-yl]amino]prop-2-ynoic acid?
The InChIKey is RVJBGPATUUEJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-17-8-11-23(18(2)16-17)33-15-4-3-13-28-26(32)21-10-9-19-20(25(21)31)6-5-7-22(19)27-14-12-24(29)30/h5-11,16,27,31H,3-4,13,15H2,1-2H3,(H,28,32)(H,29,30).
What are the key properties of 3-[[6-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-5-hydroxynaphthalen-1-yl]amino]prop-2-ynoic acid?
3-[[6-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-5-hydroxynaphthalen-1-yl]amino]prop-2-ynoic acid has a molecular weight of 446.50 g/mol, XLogP of 4.21, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-5-hydroxynaphthalen-1-yl]amino]prop-2-ynoic acid is sourced from PubChem (CID 20589160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).