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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenyl N-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]carbamate
CID 22936529
1-[2-chloro-4-[7-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-cyclopropylurea
CID 58931034
[4-(4-amino-3-chlorophenoxy)-7-phenylmethoxyquinolin-6-yl]methanol
CID 89377978
(2S)-2-[[[5-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxymethyl]-2-methoxyphenoxy]-(methoxymethyl)phosphoryl]amino]propanoic acid
CID 174992928
1-[2-chloro-4-[7-phenylmethoxy-6-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)quinolin-4-yl]oxyphenyl]-3-cyclopropylurea
CID 156558865
2-[[2-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxy]ethoxy-(methoxymethyl)phosphoryl]amino]propanoic acid;hydrochloride
CID 174991013
4-[4-(carbamoylamino)-3-chlorophenoxy]-7-methoxyquinoline-6-carboxylic acid;hydrochloride
CID 171394597
[2-chloro-4-(7-methoxy-6-methoxycarbonylquinolin-4-yl)oxyphenyl]carbamic acid
CID 68668429
2-[[3-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxy]propoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoic acid
CID 174992806
(2S)-2-[[3-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxy]propoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoic acid;hydrochloride
CID 174992803
4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-methyl-7-phenylmethoxyquinoline-6-carboxamide
CID 58272228
[2-chloro-4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]carbamic acid
CID 155172684

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).