2-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]carbamoyl]benzoic acid

C26H25NO6 — CID 14523561

IUPAC2-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]carbamoyl]benzoic acid
SMILESCCCc1c(OCc2cccc(NC(=O)c3ccccc3C(=O)O)c2)ccc(C(C)=O)c1O
InChIInChI=1S/C26H25NO6/c1-3-7-22-23(13-12-19(16(2)28)24(22)29)33-15-17-8-6-9-18(14-17)27-25(30)20-10-4-5-11-21(20)26(31)32/h4-6,8-14,29H,3,7,15H2,1-2H3,(H,27,30)(H,31,32)
InChIKeyLVEFGWOODGSMBV-UHFFFAOYSA-N
MW447.49 g/mol
LogP5.08
Rot. Bonds9

About 2-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]carbamoyl]benzoic acid

2-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]carbamoyl]benzoic acid (PubChem CID 14523561) has the molecular formula C26H25NO6 and a molecular weight of 447.49 g/mol. Its IUPAC name is 2-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]carbamoyl]benzoic acid
PubChem CID14523561
Molecular FormulaC26H25NO6
Molecular Weight447.49 g/mol
Exact Mass447.17
IUPAC Name2-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]carbamoyl]benzoic acid
SMILESCCCc1c(OCc2cccc(NC(=O)c3ccccc3C(=O)O)c2)ccc(C(C)=O)c1O
InChIInChI=1S/C26H25NO6/c1-3-7-22-23(13-12-19(16(2)28)24(22)29)33-15-17-8-6-9-18(14-17)27-25(30)20-10-4-5-11-21(20)26(31)32/h4-6,8-14,29H,3,7,15H2,1-2H3,(H,27,30)(H,31,32)
InChIKeyLVEFGWOODGSMBV-UHFFFAOYSA-N
XLogP5.08
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.49
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]carbamoyl]benzoic acid with MolForge

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Related Compounds

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CID 118060721
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CID 142727288
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fl-SAHA
CID 122197913
5-{2-Cyano-3-[(2,3-dimethylphenyl)amino]-3-oxo-1-propen-1-yl}-2-methoxybenzoic acid
CID 2263065
[2-(Naphthalen-1-ylamino)-2-oxoethyl] 2,4-dihydroxybenzoate
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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]carbamoyl]benzoic acid (CID 14523561) is 2-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]carbamoyl]benzoic acid is CCCc1c(OCc2cccc(NC(=O)c3ccccc3C(=O)O)c2)ccc(C(C)=O)c1O.
What is the InChIKey of 2-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]carbamoyl]benzoic acid?
The InChIKey is LVEFGWOODGSMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO6/c1-3-7-22-23(13-12-19(16(2)28)24(22)29)33-15-17-8-6-9-18(14-17)27-25(30)20-10-4-5-11-21(20)26(31)32/h4-6,8-14,29H,3,7,15H2,1-2H3,(H,27,30)(H,31,32).
What are the key properties of 2-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]carbamoyl]benzoic acid?
2-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]carbamoyl]benzoic acid has a molecular weight of 447.49 g/mol, XLogP of 5.08, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 14523561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).