3-[4-[(2,5-dichlorophenoxy)methyl]-2-[(4-phenyloxan-4-yl)carbamoyl]phenyl]propanoic acid

C28H27Cl2NO5 — CID 10482038

IUPAC3-[4-[(2,5-dichlorophenoxy)methyl]-2-[(4-phenyloxan-4-yl)carbamoyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(COc2cc(Cl)ccc2Cl)cc1C(=O)NC1(c2ccccc2)CCOCC1
InChIInChI=1S/C28H27Cl2NO5/c29-22-9-10-24(30)25(17-22)36-18-19-6-7-20(8-11-26(32)33)23(16-19)27(34)31-28(12-14-35-15-13-28)21-4-2-1-3-5-21/h1-7,9-10,16-17H,8,11-15,18H2,(H,31,34)(H,32,33)
InChIKeyOHTUQHNJWYNTCT-UHFFFAOYSA-N
MW528.43 g/mol
LogP6.03
Rot. Bonds9

About 3-[4-[(2,5-dichlorophenoxy)methyl]-2-[(4-phenyloxan-4-yl)carbamoyl]phenyl]propanoic acid

3-[4-[(2,5-dichlorophenoxy)methyl]-2-[(4-phenyloxan-4-yl)carbamoyl]phenyl]propanoic acid (PubChem CID 10482038) has the molecular formula C28H27Cl2NO5 and a molecular weight of 528.43 g/mol. Its IUPAC name is 3-[4-[(2,5-dichlorophenoxy)methyl]-2-[(4-phenyloxan-4-yl)carbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2,5-dichlorophenoxy)methyl]-2-[(4-phenyloxan-4-yl)carbamoyl]phenyl]propanoic acid
PubChem CID10482038
Molecular FormulaC28H27Cl2NO5
Molecular Weight528.43 g/mol
Exact Mass527.13
IUPAC Name3-[4-[(2,5-dichlorophenoxy)methyl]-2-[(4-phenyloxan-4-yl)carbamoyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(COc2cc(Cl)ccc2Cl)cc1C(=O)NC1(c2ccccc2)CCOCC1
InChIInChI=1S/C28H27Cl2NO5/c29-22-9-10-24(30)25(17-22)36-18-19-6-7-20(8-11-26(32)33)23(16-19)27(34)31-28(12-14-35-15-13-28)21-4-2-1-3-5-21/h1-7,9-10,16-17H,8,11-15,18H2,(H,31,34)(H,32,33)
InChIKeyOHTUQHNJWYNTCT-UHFFFAOYSA-N
XLogP6.03
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.43
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[(2,5-dichlorophenoxy)methyl]-2-[[4-(3,5-dimethylphenyl)oxan-4-yl]carbamoyl]phenyl]propanoic acid
CID 23016936
3-[2-[[4-(3,5-dimethylphenyl)oxan-4-yl]carbamoyl]-4-phenoxyphenyl]propanoic acid
CID 23016929
3-[4-[(2,5-dimethylphenoxy)methyl]-2-[[4-[2-(2-fluorophenyl)ethyl]oxan-4-yl]carbamoyl]phenyl]propanoic acid
CID 11756889
2-[4-[(2,5-dichlorophenoxy)methyl]phenyl]acetic acid
CID 22684497
3-[4-(3-methylanilino)-2-[(4-naphthalen-2-yloxan-4-yl)carbamoyl]phenyl]propanoic acid
CID 10006480
3-[4-[(3-cyanophenoxy)methyl]-2-[[4-[2-(3-fluorophenyl)ethyl]oxan-4-yl]carbamoyl]phenyl]propanoic acid
CID 10369721
2,5-dichloro-N-[(4-phenyloxan-4-yl)methyl]benzamide
CID 27448808
2,5-dichloro-N-[1-(3-chlorophenyl)cyclopropyl]benzamide
CID 110440796
2,5-dichloro-N-[4-(1,2,4-oxadiazol-3-yl)oxan-4-yl]benzamide
CID 75504262
N-[4-(4-chlorophenyl)oxan-4-yl]-5-methylfuran-2-carboxamide
CID 138992450
3-[4-[(2-methylphenoxy)methyl]-2-[(3-methyl-1-phenylbutyl)carbamoyl]phenyl]propanoic acid
CID 23017368
2,4-dichloro-N-[(4-phenyloxan-4-yl)methyl]benzamide
CID 1082222

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,5-dichlorophenoxy)methyl]-2-[(4-phenyloxan-4-yl)carbamoyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(2,5-dichlorophenoxy)methyl]-2-[(4-phenyloxan-4-yl)carbamoyl]phenyl]propanoic acid (CID 10482038) is 3-[4-[(2,5-dichlorophenoxy)methyl]-2-[(4-phenyloxan-4-yl)carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(2,5-dichlorophenoxy)methyl]-2-[(4-phenyloxan-4-yl)carbamoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(2,5-dichlorophenoxy)methyl]-2-[(4-phenyloxan-4-yl)carbamoyl]phenyl]propanoic acid is O=C(O)CCc1ccc(COc2cc(Cl)ccc2Cl)cc1C(=O)NC1(c2ccccc2)CCOCC1.
What is the InChIKey of 3-[4-[(2,5-dichlorophenoxy)methyl]-2-[(4-phenyloxan-4-yl)carbamoyl]phenyl]propanoic acid?
The InChIKey is OHTUQHNJWYNTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2NO5/c29-22-9-10-24(30)25(17-22)36-18-19-6-7-20(8-11-26(32)33)23(16-19)27(34)31-28(12-14-35-15-13-28)21-4-2-1-3-5-21/h1-7,9-10,16-17H,8,11-15,18H2,(H,31,34)(H,32,33).
What are the key properties of 3-[4-[(2,5-dichlorophenoxy)methyl]-2-[(4-phenyloxan-4-yl)carbamoyl]phenyl]propanoic acid?
3-[4-[(2,5-dichlorophenoxy)methyl]-2-[(4-phenyloxan-4-yl)carbamoyl]phenyl]propanoic acid has a molecular weight of 528.43 g/mol, XLogP of 6.03, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,5-dichlorophenoxy)methyl]-2-[(4-phenyloxan-4-yl)carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 10482038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).