2-benzamido-3-[6-[(4-chlorophenyl)methoxy]naphthalen-2-yl]propanoic acid

C27H22ClNO4 — CID 54768306

IUPAC2-benzamido-3-[6-[(4-chlorophenyl)methoxy]naphthalen-2-yl]propanoic acid
SMILESO=C(NC(Cc1ccc2cc(OCc3ccc(Cl)cc3)ccc2c1)C(=O)O)c1ccccc1
InChIInChI=1S/C27H22ClNO4/c28-23-11-7-18(8-12-23)17-33-24-13-10-21-14-19(6-9-22(21)16-24)15-25(27(31)32)29-26(30)20-4-2-1-3-5-20/h1-14,16,25H,15,17H2,(H,29,30)(H,31,32)
InChIKeyGWYRAKPRDNFRLH-UHFFFAOYSA-N
MW459.93 g/mol
LogP5.50
Rot. Bonds8

About 2-benzamido-3-[6-[(4-chlorophenyl)methoxy]naphthalen-2-yl]propanoic acid

2-benzamido-3-[6-[(4-chlorophenyl)methoxy]naphthalen-2-yl]propanoic acid (PubChem CID 54768306) has the molecular formula C27H22ClNO4 and a molecular weight of 459.93 g/mol. Its IUPAC name is 2-benzamido-3-[6-[(4-chlorophenyl)methoxy]naphthalen-2-yl]propanoic acid.

Molecular Properties

Compound Name2-benzamido-3-[6-[(4-chlorophenyl)methoxy]naphthalen-2-yl]propanoic acid
PubChem CID54768306
Molecular FormulaC27H22ClNO4
Molecular Weight459.93 g/mol
Exact Mass459.12
IUPAC Name2-benzamido-3-[6-[(4-chlorophenyl)methoxy]naphthalen-2-yl]propanoic acid
SMILESO=C(NC(Cc1ccc2cc(OCc3ccc(Cl)cc3)ccc2c1)C(=O)O)c1ccccc1
InChIInChI=1S/C27H22ClNO4/c28-23-11-7-18(8-12-23)17-33-24-13-10-21-14-19(6-9-22(21)16-24)15-25(27(31)32)29-26(30)20-4-2-1-3-5-20/h1-14,16,25H,15,17H2,(H,29,30)(H,31,32)
InChIKeyGWYRAKPRDNFRLH-UHFFFAOYSA-N
XLogP5.50
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.93
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzamido-3-[6-[(4-chlorophenyl)methoxy]naphthalen-2-yl]propanoic acid?
The IUPAC name of 2-benzamido-3-[6-[(4-chlorophenyl)methoxy]naphthalen-2-yl]propanoic acid (CID 54768306) is 2-benzamido-3-[6-[(4-chlorophenyl)methoxy]naphthalen-2-yl]propanoic acid.
What is the SMILES notation for 2-benzamido-3-[6-[(4-chlorophenyl)methoxy]naphthalen-2-yl]propanoic acid?
The canonical SMILES for 2-benzamido-3-[6-[(4-chlorophenyl)methoxy]naphthalen-2-yl]propanoic acid is O=C(NC(Cc1ccc2cc(OCc3ccc(Cl)cc3)ccc2c1)C(=O)O)c1ccccc1.
What is the InChIKey of 2-benzamido-3-[6-[(4-chlorophenyl)methoxy]naphthalen-2-yl]propanoic acid?
The InChIKey is GWYRAKPRDNFRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClNO4/c28-23-11-7-18(8-12-23)17-33-24-13-10-21-14-19(6-9-22(21)16-24)15-25(27(31)32)29-26(30)20-4-2-1-3-5-20/h1-14,16,25H,15,17H2,(H,29,30)(H,31,32).
What are the key properties of 2-benzamido-3-[6-[(4-chlorophenyl)methoxy]naphthalen-2-yl]propanoic acid?
2-benzamido-3-[6-[(4-chlorophenyl)methoxy]naphthalen-2-yl]propanoic acid has a molecular weight of 459.93 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-3-[6-[(4-chlorophenyl)methoxy]naphthalen-2-yl]propanoic acid is sourced from PubChem (CID 54768306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).