phenyl N-[2-chloro-4-(6-isocyano-7-phenylmethoxyquinolin-4-yl)oxyphenyl]carbamate

C30H20ClN3O4 — CID 58931171

IUPACphenyl N-[2-chloro-4-(6-isocyano-7-phenylmethoxyquinolin-4-yl)oxyphenyl]carbamate
SMILES[C-]#[N+]c1cc2c(Oc3ccc(NC(=O)Oc4ccccc4)c(Cl)c3)ccnc2cc1OCc1ccccc1
InChIInChI=1S/C30H20ClN3O4/c1-32-27-17-23-26(18-29(27)36-19-20-8-4-2-5-9-20)33-15-14-28(23)37-22-12-13-25(24(31)16-22)34-30(35)38-21-10-6-3-7-11-21/h2-18H,19H2,(H,34,35)
InChIKeyRJRXGXZBTBRJDO-UHFFFAOYSA-N
MW521.96 g/mol
LogP8.42
Rot. Bonds7

About phenyl N-[2-chloro-4-(6-isocyano-7-phenylmethoxyquinolin-4-yl)oxyphenyl]carbamate

phenyl N-[2-chloro-4-(6-isocyano-7-phenylmethoxyquinolin-4-yl)oxyphenyl]carbamate (PubChem CID 58931171) has the molecular formula C30H20ClN3O4 and a molecular weight of 521.96 g/mol. Its IUPAC name is phenyl N-[2-chloro-4-(6-isocyano-7-phenylmethoxyquinolin-4-yl)oxyphenyl]carbamate.

Molecular Properties

Compound Namephenyl N-[2-chloro-4-(6-isocyano-7-phenylmethoxyquinolin-4-yl)oxyphenyl]carbamate
PubChem CID58931171
Molecular FormulaC30H20ClN3O4
Molecular Weight521.96 g/mol
Exact Mass521.11
IUPAC Namephenyl N-[2-chloro-4-(6-isocyano-7-phenylmethoxyquinolin-4-yl)oxyphenyl]carbamate
SMILES[C-]#[N+]c1cc2c(Oc3ccc(NC(=O)Oc4ccccc4)c(Cl)c3)ccnc2cc1OCc1ccccc1
InChIInChI=1S/C30H20ClN3O4/c1-32-27-17-23-26(18-29(27)36-19-20-8-4-2-5-9-20)33-15-14-28(23)37-22-12-13-25(24(31)16-22)34-30(35)38-21-10-6-3-7-11-21/h2-18H,19H2,(H,34,35)
InChIKeyRJRXGXZBTBRJDO-UHFFFAOYSA-N
XLogP8.42
TPSA74.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.96
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl N-[2-chloro-4-(6-isocyano-7-phenylmethoxyquinolin-4-yl)oxyphenyl]carbamate?
The IUPAC name of phenyl N-[2-chloro-4-(6-isocyano-7-phenylmethoxyquinolin-4-yl)oxyphenyl]carbamate (CID 58931171) is phenyl N-[2-chloro-4-(6-isocyano-7-phenylmethoxyquinolin-4-yl)oxyphenyl]carbamate.
What is the SMILES notation for phenyl N-[2-chloro-4-(6-isocyano-7-phenylmethoxyquinolin-4-yl)oxyphenyl]carbamate?
The canonical SMILES for phenyl N-[2-chloro-4-(6-isocyano-7-phenylmethoxyquinolin-4-yl)oxyphenyl]carbamate is [C-]#[N+]c1cc2c(Oc3ccc(NC(=O)Oc4ccccc4)c(Cl)c3)ccnc2cc1OCc1ccccc1.
What is the InChIKey of phenyl N-[2-chloro-4-(6-isocyano-7-phenylmethoxyquinolin-4-yl)oxyphenyl]carbamate?
The InChIKey is RJRXGXZBTBRJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20ClN3O4/c1-32-27-17-23-26(18-29(27)36-19-20-8-4-2-5-9-20)33-15-14-28(23)37-22-12-13-25(24(31)16-22)34-30(35)38-21-10-6-3-7-11-21/h2-18H,19H2,(H,34,35).
What are the key properties of phenyl N-[2-chloro-4-(6-isocyano-7-phenylmethoxyquinolin-4-yl)oxyphenyl]carbamate?
phenyl N-[2-chloro-4-(6-isocyano-7-phenylmethoxyquinolin-4-yl)oxyphenyl]carbamate has a molecular weight of 521.96 g/mol, XLogP of 8.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[2-chloro-4-(6-isocyano-7-phenylmethoxyquinolin-4-yl)oxyphenyl]carbamate is sourced from PubChem (CID 58931171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).