ethyl 1-[[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropane-1-carboxylate

C24H21ClN2O6 — CID 134334002

IUPACethyl 1-[[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(C(=O)Nc2ccc(Oc3ccnc4cc(OC)c(C=O)cc34)cc2Cl)CC1
InChIInChI=1S/C24H21ClN2O6/c1-3-32-23(30)24(7-8-24)22(29)27-18-5-4-15(11-17(18)25)33-20-6-9-26-19-12-21(31-2)14(13-28)10-16(19)20/h4-6,9-13H,3,7-8H2,1-2H3,(H,27,29)
InChIKeyGQZZAKYANKNHCR-UHFFFAOYSA-N
MW468.89 g/mol
LogP4.78
Rot. Bonds8

About ethyl 1-[[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropane-1-carboxylate

ethyl 1-[[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropane-1-carboxylate (PubChem CID 134334002) has the molecular formula C24H21ClN2O6 and a molecular weight of 468.89 g/mol. Its IUPAC name is ethyl 1-[[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropane-1-carboxylate
PubChem CID134334002
Molecular FormulaC24H21ClN2O6
Molecular Weight468.89 g/mol
Exact Mass468.11
IUPAC Nameethyl 1-[[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(C(=O)Nc2ccc(Oc3ccnc4cc(OC)c(C=O)cc34)cc2Cl)CC1
InChIInChI=1S/C24H21ClN2O6/c1-3-32-23(30)24(7-8-24)22(29)27-18-5-4-15(11-17(18)25)33-20-6-9-26-19-12-21(31-2)14(13-28)10-16(19)20/h4-6,9-13H,3,7-8H2,1-2H3,(H,27,29)
InChIKeyGQZZAKYANKNHCR-UHFFFAOYSA-N
XLogP4.78
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.89
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 1-[[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

N-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-fluoro-3-methylazetidine-1-carbothioamide
CID 145166819
1-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-cyclopropylthiourea
CID 145166585
4-(4-amino-3-chlorophenoxy)-7-methoxyquinoline-6-carbaldehyde;methoxymethane
CID 145166636
1-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-cyclopropylthiourea;N',N'-diethyl-N-methylpropane-1,3-diamine
CID 145166584
[2-chloro-4-(7-methoxy-6-methoxycarbonylquinolin-4-yl)oxyphenyl]carbamic acid
CID 68668429
4-[3-chloro-4-[[(Z)-1-(cyclobutylamino)prop-1-enyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 145166651
4-[4-(carbamoylamino)-3-chlorophenoxy]-7-methoxyquinoline-6-carboxylic acid;hydrochloride
CID 171394597
[2-chloro-4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]carbamic acid
CID 155172684
4-[3-chloro-4-[[2-(2,2-difluoroethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carbaldehyde;methanamine
CID 145166619
1-[2-chloro-4-(6,7-diformylquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 177059919
4-[4-(carbamothioylamino)-3-chlorophenoxy]-N-hydroxy-7-methoxyquinoline-6-carboxamide
CID 145166681
4-[3-chloro-4-[(3-fluoroazetidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 134333789

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropane-1-carboxylate (CID 134334002) is ethyl 1-[[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropane-1-carboxylate is CCOC(=O)C1(C(=O)Nc2ccc(Oc3ccnc4cc(OC)c(C=O)cc34)cc2Cl)CC1.
What is the InChIKey of ethyl 1-[[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropane-1-carboxylate?
The InChIKey is GQZZAKYANKNHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O6/c1-3-32-23(30)24(7-8-24)22(29)27-18-5-4-15(11-17(18)25)33-20-6-9-26-19-12-21(31-2)14(13-28)10-16(19)20/h4-6,9-13H,3,7-8H2,1-2H3,(H,27,29).
What are the key properties of ethyl 1-[[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropane-1-carboxylate?
ethyl 1-[[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropane-1-carboxylate has a molecular weight of 468.89 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 134334002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).