2-[[4-methoxy-3-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]butanoic acid

C21H25NO5 — CID 11111473

IUPAC2-[[4-methoxy-3-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(OC)c(C(=O)NCc2ccc(OC)cc2)c1)C(=O)O
InChIInChI=1S/C21H25NO5/c1-4-16(21(24)25)11-15-7-10-19(27-3)18(12-15)20(23)22-13-14-5-8-17(26-2)9-6-14/h5-10,12,16H,4,11,13H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyMFLWROATQYHEKE-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.29
Rot. Bonds9

About 2-[[4-methoxy-3-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]butanoic acid

2-[[4-methoxy-3-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]butanoic acid (PubChem CID 11111473) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is 2-[[4-methoxy-3-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[4-methoxy-3-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]butanoic acid
PubChem CID11111473
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name2-[[4-methoxy-3-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(OC)c(C(=O)NCc2ccc(OC)cc2)c1)C(=O)O
InChIInChI=1S/C21H25NO5/c1-4-16(21(24)25)11-15-7-10-19(27-3)18(12-15)20(23)22-13-14-5-8-17(26-2)9-6-14/h5-10,12,16H,4,11,13H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyMFLWROATQYHEKE-UHFFFAOYSA-N
XLogP3.29
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-methoxy-3-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]butanoic acid?
The IUPAC name of 2-[[4-methoxy-3-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]butanoic acid (CID 11111473) is 2-[[4-methoxy-3-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]butanoic acid.
What is the SMILES notation for 2-[[4-methoxy-3-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]butanoic acid?
The canonical SMILES for 2-[[4-methoxy-3-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]butanoic acid is CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(OC)cc2)c1)C(=O)O.
What is the InChIKey of 2-[[4-methoxy-3-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]butanoic acid?
The InChIKey is MFLWROATQYHEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-4-16(21(24)25)11-15-7-10-19(27-3)18(12-15)20(23)22-13-14-5-8-17(26-2)9-6-14/h5-10,12,16H,4,11,13H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 2-[[4-methoxy-3-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]butanoic acid?
2-[[4-methoxy-3-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]butanoic acid has a molecular weight of 371.43 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methoxy-3-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]butanoic acid is sourced from PubChem (CID 11111473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).