1-[3-[[1-(3-formyl-2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxymethyl]phenyl]-3-(4-methylphenyl)urea

C36H28N2O4 — CID 58058387

IUPAC1-[3-[[1-(3-formyl-2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxymethyl]phenyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2cccc(COc3ccc4ccccc4c3-c3c(O)c(C=O)cc4ccccc34)c2)cc1
InChIInChI=1S/C36H28N2O4/c1-23-13-16-28(17-14-23)37-36(41)38-29-10-6-7-24(19-29)22-42-32-18-15-25-8-2-4-11-30(25)33(32)34-31-12-5-3-9-26(31)20-27(21-39)35(34)40/h2-21,40H,22H2,1H3,(H2,37,38,41)
InChIKeyKMSUXPCNULTMRW-UHFFFAOYSA-N
MW552.63 g/mol
LogP8.71
Rot. Bonds7

About 1-[3-[[1-(3-formyl-2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxymethyl]phenyl]-3-(4-methylphenyl)urea

1-[3-[[1-(3-formyl-2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxymethyl]phenyl]-3-(4-methylphenyl)urea (PubChem CID 58058387) has the molecular formula C36H28N2O4 and a molecular weight of 552.63 g/mol. Its IUPAC name is 1-[3-[[1-(3-formyl-2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxymethyl]phenyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[3-[[1-(3-formyl-2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxymethyl]phenyl]-3-(4-methylphenyl)urea
PubChem CID58058387
Molecular FormulaC36H28N2O4
Molecular Weight552.63 g/mol
Exact Mass552.20
IUPAC Name1-[3-[[1-(3-formyl-2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxymethyl]phenyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2cccc(COc3ccc4ccccc4c3-c3c(O)c(C=O)cc4ccccc34)c2)cc1
InChIInChI=1S/C36H28N2O4/c1-23-13-16-28(17-14-23)37-36(41)38-29-10-6-7-24(19-29)22-42-32-18-15-25-8-2-4-11-30(25)33(32)34-31-12-5-3-9-26(31)20-27(21-39)35(34)40/h2-21,40H,22H2,1H3,(H2,37,38,41)
InChIKeyKMSUXPCNULTMRW-UHFFFAOYSA-N
XLogP8.71
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.63
LogP ≤ 58.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[1-(3-formyl-2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxymethyl]phenyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[3-[[1-(3-formyl-2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxymethyl]phenyl]-3-(4-methylphenyl)urea (CID 58058387) is 1-[3-[[1-(3-formyl-2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxymethyl]phenyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[3-[[1-(3-formyl-2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxymethyl]phenyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[3-[[1-(3-formyl-2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxymethyl]phenyl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2cccc(COc3ccc4ccccc4c3-c3c(O)c(C=O)cc4ccccc34)c2)cc1.
What is the InChIKey of 1-[3-[[1-(3-formyl-2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxymethyl]phenyl]-3-(4-methylphenyl)urea?
The InChIKey is KMSUXPCNULTMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N2O4/c1-23-13-16-28(17-14-23)37-36(41)38-29-10-6-7-24(19-29)22-42-32-18-15-25-8-2-4-11-30(25)33(32)34-31-12-5-3-9-26(31)20-27(21-39)35(34)40/h2-21,40H,22H2,1H3,(H2,37,38,41).
What are the key properties of 1-[3-[[1-(3-formyl-2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxymethyl]phenyl]-3-(4-methylphenyl)urea?
1-[3-[[1-(3-formyl-2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxymethyl]phenyl]-3-(4-methylphenyl)urea has a molecular weight of 552.63 g/mol, XLogP of 8.71, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[1-(3-formyl-2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxymethyl]phenyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 58058387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).