[(1S)-1-formyl-7-(4-propan-2-yloxyphenyl)-4H-naphthalen-1-yl]carbamic acid

C21H21NO4 — CID 174226457

IUPAC[(1S)-1-formyl-7-(4-propan-2-yloxyphenyl)-4H-naphthalen-1-yl]carbamic acid
SMILESCC(C)Oc1ccc(-c2ccc3c(c2)[C@@](C=O)(NC(=O)O)C=CC3)cc1
InChIInChI=1S/C21H21NO4/c1-14(2)26-18-9-7-15(8-10-18)17-6-5-16-4-3-11-21(13-23,19(16)12-17)22-20(24)25/h3,5-14,22H,4H2,1-2H3,(H,24,25)/t21-/m1/s1
InChIKeyXGUTUJKZXJRHJJ-OAQYLSRUSA-N
MW351.40 g/mol
LogP3.91
Rot. Bonds5

About [(1S)-1-formyl-7-(4-propan-2-yloxyphenyl)-4H-naphthalen-1-yl]carbamic acid

[(1S)-1-formyl-7-(4-propan-2-yloxyphenyl)-4H-naphthalen-1-yl]carbamic acid (PubChem CID 174226457) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is [(1S)-1-formyl-7-(4-propan-2-yloxyphenyl)-4H-naphthalen-1-yl]carbamic acid.

Molecular Properties

Compound Name[(1S)-1-formyl-7-(4-propan-2-yloxyphenyl)-4H-naphthalen-1-yl]carbamic acid
PubChem CID174226457
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name[(1S)-1-formyl-7-(4-propan-2-yloxyphenyl)-4H-naphthalen-1-yl]carbamic acid
SMILESCC(C)Oc1ccc(-c2ccc3c(c2)[C@@](C=O)(NC(=O)O)C=CC3)cc1
InChIInChI=1S/C21H21NO4/c1-14(2)26-18-9-7-15(8-10-18)17-6-5-16-4-3-11-21(13-23,19(16)12-17)22-20(24)25/h3,5-14,22H,4H2,1-2H3,(H,24,25)/t21-/m1/s1
InChIKeyXGUTUJKZXJRHJJ-OAQYLSRUSA-N
XLogP3.91
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-formyl-7-(4-propan-2-yloxyphenyl)-4H-naphthalen-1-yl]carbamic acid?
The IUPAC name of [(1S)-1-formyl-7-(4-propan-2-yloxyphenyl)-4H-naphthalen-1-yl]carbamic acid (CID 174226457) is [(1S)-1-formyl-7-(4-propan-2-yloxyphenyl)-4H-naphthalen-1-yl]carbamic acid.
What is the SMILES notation for [(1S)-1-formyl-7-(4-propan-2-yloxyphenyl)-4H-naphthalen-1-yl]carbamic acid?
The canonical SMILES for [(1S)-1-formyl-7-(4-propan-2-yloxyphenyl)-4H-naphthalen-1-yl]carbamic acid is CC(C)Oc1ccc(-c2ccc3c(c2)[C@@](C=O)(NC(=O)O)C=CC3)cc1.
What is the InChIKey of [(1S)-1-formyl-7-(4-propan-2-yloxyphenyl)-4H-naphthalen-1-yl]carbamic acid?
The InChIKey is XGUTUJKZXJRHJJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H21NO4/c1-14(2)26-18-9-7-15(8-10-18)17-6-5-16-4-3-11-21(13-23,19(16)12-17)22-20(24)25/h3,5-14,22H,4H2,1-2H3,(H,24,25)/t21-/m1/s1.
What are the key properties of [(1S)-1-formyl-7-(4-propan-2-yloxyphenyl)-4H-naphthalen-1-yl]carbamic acid?
[(1S)-1-formyl-7-(4-propan-2-yloxyphenyl)-4H-naphthalen-1-yl]carbamic acid has a molecular weight of 351.40 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-formyl-7-(4-propan-2-yloxyphenyl)-4H-naphthalen-1-yl]carbamic acid is sourced from PubChem (CID 174226457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).