(4-formyl-3-hydroxyphenyl)methyl N-[6-(1,3-benzoxazol-2-yl)naphthalen-2-yl]carbamate

C26H18N2O5 — CID 163230339

IUPAC(4-formyl-3-hydroxyphenyl)methyl N-[6-(1,3-benzoxazol-2-yl)naphthalen-2-yl]carbamate
SMILESO=Cc1ccc(COC(=O)Nc2ccc3cc(-c4nc5ccccc5o4)ccc3c2)cc1O
InChIInChI=1S/C26H18N2O5/c29-14-20-6-5-16(11-23(20)30)15-32-26(31)27-21-10-9-17-12-19(8-7-18(17)13-21)25-28-22-3-1-2-4-24(22)33-25/h1-14,30H,15H2,(H,27,31)
InChIKeyHYHORYMPCSLBLE-UHFFFAOYSA-N
MW438.44 g/mol
LogP5.91
Rot. Bonds5

About (4-formyl-3-hydroxyphenyl)methyl N-[6-(1,3-benzoxazol-2-yl)naphthalen-2-yl]carbamate

(4-formyl-3-hydroxyphenyl)methyl N-[6-(1,3-benzoxazol-2-yl)naphthalen-2-yl]carbamate (PubChem CID 163230339) has the molecular formula C26H18N2O5 and a molecular weight of 438.44 g/mol. Its IUPAC name is (4-formyl-3-hydroxyphenyl)methyl N-[6-(1,3-benzoxazol-2-yl)naphthalen-2-yl]carbamate.

Molecular Properties

Compound Name(4-formyl-3-hydroxyphenyl)methyl N-[6-(1,3-benzoxazol-2-yl)naphthalen-2-yl]carbamate
PubChem CID163230339
Molecular FormulaC26H18N2O5
Molecular Weight438.44 g/mol
Exact Mass438.12
IUPAC Name(4-formyl-3-hydroxyphenyl)methyl N-[6-(1,3-benzoxazol-2-yl)naphthalen-2-yl]carbamate
SMILESO=Cc1ccc(COC(=O)Nc2ccc3cc(-c4nc5ccccc5o4)ccc3c2)cc1O
InChIInChI=1S/C26H18N2O5/c29-14-20-6-5-16(11-23(20)30)15-32-26(31)27-21-10-9-17-12-19(8-7-18(17)13-21)25-28-22-3-1-2-4-24(22)33-25/h1-14,30H,15H2,(H,27,31)
InChIKeyHYHORYMPCSLBLE-UHFFFAOYSA-N
XLogP5.91
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.44
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-formyl-3-hydroxyphenyl)methyl N-[6-(1,3-benzoxazol-2-yl)naphthalen-2-yl]carbamate?
The IUPAC name of (4-formyl-3-hydroxyphenyl)methyl N-[6-(1,3-benzoxazol-2-yl)naphthalen-2-yl]carbamate (CID 163230339) is (4-formyl-3-hydroxyphenyl)methyl N-[6-(1,3-benzoxazol-2-yl)naphthalen-2-yl]carbamate.
What is the SMILES notation for (4-formyl-3-hydroxyphenyl)methyl N-[6-(1,3-benzoxazol-2-yl)naphthalen-2-yl]carbamate?
The canonical SMILES for (4-formyl-3-hydroxyphenyl)methyl N-[6-(1,3-benzoxazol-2-yl)naphthalen-2-yl]carbamate is O=Cc1ccc(COC(=O)Nc2ccc3cc(-c4nc5ccccc5o4)ccc3c2)cc1O.
What is the InChIKey of (4-formyl-3-hydroxyphenyl)methyl N-[6-(1,3-benzoxazol-2-yl)naphthalen-2-yl]carbamate?
The InChIKey is HYHORYMPCSLBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O5/c29-14-20-6-5-16(11-23(20)30)15-32-26(31)27-21-10-9-17-12-19(8-7-18(17)13-21)25-28-22-3-1-2-4-24(22)33-25/h1-14,30H,15H2,(H,27,31).
What are the key properties of (4-formyl-3-hydroxyphenyl)methyl N-[6-(1,3-benzoxazol-2-yl)naphthalen-2-yl]carbamate?
(4-formyl-3-hydroxyphenyl)methyl N-[6-(1,3-benzoxazol-2-yl)naphthalen-2-yl]carbamate has a molecular weight of 438.44 g/mol, XLogP of 5.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formyl-3-hydroxyphenyl)methyl N-[6-(1,3-benzoxazol-2-yl)naphthalen-2-yl]carbamate is sourced from PubChem (CID 163230339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).